Mrv0541 05061309362D
9 8 0 0 0 0 999 V2000
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 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
-1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
8 4 2 0 0 0 0
8 6 1 0 0 0 0
8 7 1 0 0 0 0
9 7 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037152
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC\C(=C/C)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3/b8-4+
> <INCHI_KEY>
RAPHJZMCZKGDSB-XBXARRHUSA-N
> <FORMULA>
C8H14O
> <MOLECULAR_WEIGHT>
126.1962
> <EXACT_MASS>
126.10446507
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
15.316342672135159
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-2-ethylidenehexanal
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
2.490222519333334
> <ALOGPS_LOGS>
-2.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.157059986672275
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
40.1996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.22e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-ethylidenehexanal
> <JCHEM_VEBER_RULE>
1
$$$$