Mrv0541 03071314322D
13 12 0 0 0 0 999 V2000
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 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
0.8250 0.0000 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
-0.4125 -0.7145 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
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 H 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
7 6 1 0 0 0 0
8 7 2 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 4 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0059840
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CCCC)=C(\[H])C(=O)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+
> <INCHI_KEY>
CYLQPOIZDBIXFP-BQYQJAHWSA-N
> <FORMULA>
C9H16O2
> <MOLECULAR_WEIGHT>
156.2221
> <EXACT_MASS>
156.115029756
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.816440106216167
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl (2E)-hept-2-enoate
> <ALOGPS_LOGP>
2.97
> <JCHEM_LOGP>
2.9893236263333334
> <ALOGPS_LOGS>
-2.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.790992579172319
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
46.2856
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E)-hept-2-enoate
> <JCHEM_VEBER_RULE>
1
$$$$