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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:07 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029553

Secondary Accession Numbers

HMDB29553

Metabolite Identification

Common Name

(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene

Description

(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review a significant number of articles have been published on (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029553
     RDKit          3D
(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene
 30 31  0  0  0  0  0  0  0  0999 V2000
    7.4665    0.9135    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.5132    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    0.1776    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.2250    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.5829    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -1.0230    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -0.2986    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.9126   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    1.2960   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    0.3846   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -0.2947   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.4401   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.9363    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.5505    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    1.0189    0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -0.5868    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    0.4053    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    2.0031    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    0.6364   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -1.9161    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    1.3907   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    2.1760   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    0.4757   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -0.6919   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -1.8237   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -2.1974   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -1.5040    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660   -1.1650   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326    0.7948    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    1.0366   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16  7  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061304492D          

 16 17  0  0  0  0            999 V2000
   -4.4358   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029553

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC#C\C=C1\OC2(CCCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c1-2-3-4-5-8-13-9-11-14(16-13)10-6-7-12-15-14/h8-9,11H,6-7,10,12H2,1H3/b13-8+

> <INCHI_KEY>
RNEORCMLRJNFGE-MDWZMJQESA-N

> <FORMULA>
C14H14O2

> <MOLECULAR_WEIGHT>
214.2598

> <EXACT_MASS>
214.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.83222202817166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-ene

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.169643168666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.272676682146488

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.06620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029553
     RDKit          3D
(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene
 30 31  0  0  0  0  0  0  0  0999 V2000
    7.4665    0.9135    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.5132    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    0.1776    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.2250    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.5829    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -1.0230    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -0.2986    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.9126   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    1.2960   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    0.3846   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -0.2947   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.4401   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.9363    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.5505    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    1.0189    0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -0.5868    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    0.4053    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    2.0031    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    0.6364   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -1.9161    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    1.3907   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    2.1760   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    0.4757   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -0.6919   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -1.8237   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -2.1974   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -1.5040    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660   -1.1650   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326    0.7948    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    1.0366   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16  7  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.280  -0.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.873  -0.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.467   0.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.060   1.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.653   1.819   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.140   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8    5   13                                                       
CONECT    9   11   13                                                       
CONECT   10    6   14                                                       
CONECT   11    9   14                                                       
CONECT   12    7   15                                                       
CONECT   13    8    9   16                                                  
CONECT   14   10   11   15   16                                             
CONECT   15   12   14                                                       
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0029553
HETATM    1  C1  UNL     1       7.467   0.913   0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.074   0.513   0.476  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.921   0.178   0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.571  -0.225   0.767  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.423  -0.583   0.880  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.062  -1.023   0.997  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.142  -0.299   0.395  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.365   0.913  -0.385  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.825   1.296  -0.795  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.882   0.385  -0.323  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.463  -0.295  -1.548  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.324  -1.440  -1.071  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.205  -0.936   0.032  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.126   0.551   0.232  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.854   1.019   0.432  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.199  -0.587   0.413  1.00  0.00           O  
HETATM   17  H1  UNL     1       8.148   0.405   0.997  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.554   2.003   0.478  1.00  0.00           H  
HETATM   19  H3  UNL     1       7.835   0.636  -0.736  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.779  -1.916   1.557  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.338   1.391  -0.578  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.026   2.176  -1.408  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.056   0.476  -2.093  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.619  -0.692  -2.130  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.879  -1.824  -1.948  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.636  -2.197  -0.635  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.061  -1.504   0.975  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.266  -1.165  -0.279  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.733   0.795   1.128  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.524   1.037  -0.694  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7   20
CONECT    7    8   16
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   15   16
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   14   27   28
CONECT   14   15   29   30
END

HMDB0029553
     RDKit          3D
(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene
 30 31  0  0  0  0  0  0  0  0999 V2000
    7.4665    0.9135    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.5132    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    0.1776    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.2250    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.5829    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -1.0230    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -0.2986    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.9126   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    1.2960   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    0.3846   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -0.2947   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.4401   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.9363    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.5505    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    1.0189    0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -0.5868    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    0.4053    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    2.0031    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    0.6364   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -1.9161    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    1.3907   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    2.1760   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    0.4757   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -0.6919   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -1.8237   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -2.1974   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -1.5040    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660   -1.1650   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326    0.7948    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    1.0366   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16  7  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄O₂

Average Molecular Weight

214.2598

Monoisotopic Molecular Weight

214.099379692

IUPAC Name

(2E)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-ene

Traditional Name

(2E)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-ene

CAS Registry Number

3306-40-9

SMILES

CC#CC#C\C=C1\OC2(CCCCO2)C=C1

InChI Identifier

InChI=1S/C14H14O2/c1-2-3-4-5-8-13-9-11-14(16-13)10-6-7-12-15-14/h8-9,11H,6-7,10,12H2,1H3/b13-8+

InChI Key

RNEORCMLRJNFGE-MDWZMJQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Oxane
Dihydrofuran
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029553)

Cellular substructure

Membrane (HMDB: HMDB0029553)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029553)

Source

Endogenous

Endogenous (HMDB: HMDB0029553)

Plant

Plant (HMDB: HMDB0029553)

Exogenous

Food

Food (HMDB: HMDB0029553)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.78 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	3.66	ALOGPS
logP	3.17	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.07 m³·mol⁻¹	ChemAxon
Polarizability	24.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.336	31661259
DarkChem	[M-H]-	150.794	31661259
DeepCCS	[M+H]+	146.075	30932474
DeepCCS	[M-H]-	143.68	30932474
DeepCCS	[M-2H]-	177.702	30932474
DeepCCS	[M+Na]+	152.323	30932474
AllCCS	[M+H]+	150.7	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	154.7	32859911
AllCCS	[M+Na]+	155.8	32859911
AllCCS	[M-H]-	155.1	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	155.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene	CC#CC#C\C=C1\OC2(CCCCO2)C=C1	2952.0	Standard polar	33892256
(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene	CC#CC#C\C=C1\OC2(CCCCO2)C=C1	1944.4	Standard non polar	33892256
(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene	CC#CC#C\C=C1\OC2(CCCCO2)C=C1	2005.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-6900000000-cce75ccb688460ae8c60	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 10V, Positive-QTOF	splash10-014i-3590000000-0aaf70ae851a432d315c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 20V, Positive-QTOF	splash10-0gdj-9720000000-25bd863e71f4884e888e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 40V, Positive-QTOF	splash10-0ufr-9200000000-ac5d3a4fe70959480517	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 10V, Negative-QTOF	splash10-03di-4190000000-399c60a13ee4ad3558ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 20V, Negative-QTOF	splash10-03di-2940000000-9037f412c248463864e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 40V, Negative-QTOF	splash10-0pb9-9700000000-94c848e8f110aa516353	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 10V, Positive-QTOF	splash10-014r-2960000000-0b4d6b283ce120c9526e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 20V, Positive-QTOF	splash10-0170-6920000000-b64a407c791f7089919e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 40V, Positive-QTOF	splash10-00b9-9400000000-56fbdb2b0f5e3d4d150b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 10V, Negative-QTOF	splash10-03di-0290000000-9ee5025fa51afdedab7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 20V, Negative-QTOF	splash10-08g0-5930000000-dd62d37567772e09c381	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene 40V, Negative-QTOF	splash10-01q9-9300000000-b7c36f97bba374945e25	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000703

KNApSAcK ID

Not Available

Chemspider ID

4572560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5458645

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810431

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene (HMDB0029553)

MOL for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

3D MOL for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

3D SDF for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

3D-SDF for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

PDB for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

3D PDB for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

SMILES for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

INCHI for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

Structure for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

3D Structure for HMDB0029553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra