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Showing metabocard for 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone (HMDB0302549)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:37:54 UTC
Update Date2021-09-23 18:37:54 UTC
HMDB IDHMDB0302549
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone
Description4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone is a member of the class of compounds known as phenol ethers. Phenol ethers are aromatic compounds containing an ether group substituted with a benzene ring. 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone can be found in sweet orange, which makes 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302549 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)


  Mrv0541 02241212562D          

 17 17  0  0  0  0            999 V2000
   -1.1786    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302549 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

HMDB0302549
     RDKit          3D
4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.0863   -0.8568    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    0.5675    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410    1.1420   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    1.3718    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.7933    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    0.9033   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.4247   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    0.5174   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.0228   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.5660    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -1.0992    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -1.6218    1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -1.1003   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -0.6306   -1.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -0.6519   -2.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -0.6607    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.1645    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -0.9770    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -1.3891    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -1.4224    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.3887   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469    1.4665    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    2.0126   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.4206   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.2464    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.3802    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.9640   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.1087   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -1.5379    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -0.1716   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -1.1159    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.2721    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
M  END
Download

3D SDF for HMDB0302549 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)


  Mrv0541 02241212562D          

 17 17  0  0  0  0            999 V2000
   -1.1786    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302549

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C(=O)\C=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+

> <INCHI_KEY>
DIKOBVULVNJCCO-NTEUORMPSA-N

> <FORMULA>
C13H15NO3

> <MOLECULAR_WEIGHT>
233.2631

> <EXACT_MASS>
233.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.509182194398534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.8336186206666674

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.968372424143226

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.558649108917832

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9196047900832481

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
66.7202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302549 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

HMDB0302549
     RDKit          3D
4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.0863   -0.8568    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    0.5675    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410    1.1420   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    1.3718    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.7933    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    0.9033   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.4247   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    0.5174   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.0228   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.5660    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -1.0992    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -1.6218    1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -1.1003   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -0.6306   -1.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -0.6519   -2.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -0.6607    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.1645    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -0.9770    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -1.3891    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -1.4224    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.3887   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469    1.4665    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    2.0126   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.4206   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.2464    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.3802    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.9640   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.1087   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -1.5379    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -0.1716   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -1.1159    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.2721    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
M  END
Download

PDB for HMDB0302549 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.200   3.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.534   2.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.534   1.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.200   0.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.866   1.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.866   2.585   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.200   4.895   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.866   5.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.866   7.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.467   7.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.467   9.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.801   7.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.200  -1.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.866  -2.035   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.534  -2.035   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.866  -3.575   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       0.467  -4.345   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0302549 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

COMPND    HMDB0302549
HETATM    1  C1  UNL     1      -4.086  -0.857   0.624  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.230   0.568   0.243  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.541   1.142  -0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.185   1.372   0.250  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.864   0.793   0.654  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.906   0.903  -0.366  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.362   0.425  -0.169  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.315   0.517  -1.142  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.611   0.023  -0.926  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.951  -0.566   0.269  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.269  -1.099   0.563  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.427  -1.622   1.736  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.409  -1.100  -0.324  1.00  0.00           C  
HETATM   14  N1  UNL     1       5.420  -0.631  -1.498  1.00  0.00           N  
HETATM   15  O3  UNL     1       6.542  -0.652  -2.320  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.975  -0.661   1.266  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.716  -0.164   1.017  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.750  -0.977   1.683  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.333  -1.389   0.003  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.025  -1.422   0.533  1.00  0.00           H  
HETATM   21  H4  UNL     1      -6.131   0.389  -0.758  1.00  0.00           H  
HETATM   22  H5  UNL     1      -6.147   1.466   0.707  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.401   2.013  -0.820  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.260   2.421  -0.025  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.971  -0.246   1.002  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.560   1.380   1.566  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.142   0.964  -2.115  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.346   0.109  -1.713  1.00  0.00           H  
HETATM   29  H12 UNL     1       6.348  -1.538   0.029  1.00  0.00           H  
HETATM   30  H13 UNL     1       7.365  -0.172  -1.948  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.200  -1.116   2.219  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.005  -0.272   1.846  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    4
CONECT    3   21   22   23
CONECT    4    5   24
CONECT    5    6   25   26
CONECT    6    7
CONECT    7    8    8   17
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   16
CONECT   11   12   12   13
CONECT   13   14   14   29
CONECT   14   15
CONECT   15   30
CONECT   16   17   17   31
CONECT   17   32
END
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SMILES for HMDB0302549 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

CC(C)=CCOC1=CC=C(C=C1)C(=O)\C=N\O
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INCHI for HMDB0302549 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H15NO3
Average Molecular Weight233.2631
Monoisotopic Molecular Weight233.105193351
IUPAC Name(2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one
Traditional Name(2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone
CAS Registry NumberNot Available
SMILES
CC(C)=CCOC1=CC=C(C=C1)C(=O)\C=N\O
InChI Identifier
InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+
InChI KeyDIKOBVULVNJCCO-NTEUORMPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Benzoyl
  • Aryl ketone
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ketone
  • Aldoxime
  • Ether
  • Oxime
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.16ALOGPS
logP2.83ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.56ChemAxon
pKa (Strongest Basic)-0.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.72 m³·mol⁻¹ChemAxon
Polarizability25.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+151.91332859911
AllCCS[M+H-H2O]+148.20732859911
AllCCS[M+Na]+156.34732859911
AllCCS[M+NH4]+155.35632859911
AllCCS[M-H]-156.39132859911
AllCCS[M+Na-2H]-156.47732859911
AllCCS[M+HCOO]-156.67632859911
DeepCCS[M+H]+151.49830932474
DeepCCS[M-H]-149.1430932474
DeepCCS[M-2H]-183.16830932474
DeepCCS[M+Na]+159.04630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 10V, Positive-QTOFsplash10-001i-1290000000-e7b737ff87e4b8f7539d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 20V, Positive-QTOFsplash10-0gb9-8890000000-df1cff95a524c8a3f8522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 40V, Positive-QTOFsplash10-014i-9500000000-5286c8c559627e95fd5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 10V, Negative-QTOFsplash10-001i-1490000000-c014560f136460de17672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 20V, Negative-QTOFsplash10-03di-5930000000-5e0a7a482858ff2d89c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 40V, Negative-QTOFsplash10-0005-6900000000-c1bae51a6af120f9ac2c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 10V, Positive-QTOFsplash10-0159-0930000000-83b7ad44382fc95bb1a12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 20V, Positive-QTOFsplash10-014i-5930000000-0d0744dbcb4e56a9455b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 40V, Positive-QTOFsplash10-00kf-8900000000-562654165cbcdefadd182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 10V, Negative-QTOFsplash10-01pk-0920000000-f4c2e9eac740c2b999b02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 20V, Negative-QTOFsplash10-006t-2920000000-c139a56f910f7dbab6b12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone 40V, Negative-QTOFsplash10-00dj-1900000000-6364058e005b19683f672021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005088
KNApSAcK IDC00040826
Chemspider ID4947380
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6443357
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available