Mrv0541 05061311402D
14 13 0 0 0 0 999 V2000
-3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2408 1.4289 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
-1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 5 1 0 0 0 0
10 8 1 0 0 0 0
11 3 1 0 0 0 0
11 9 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
14 10 1 0 0 0 0
14 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0040163
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCOC(=O)C(C)CC=C
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,11H,2,4,6-10H2,1,3H3
> <INCHI_KEY>
GEDRGVNPMIOGRX-UHFFFAOYSA-N
> <FORMULA>
C12H22O2
> <MOLECULAR_WEIGHT>
198.3019
> <EXACT_MASS>
198.161979948
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
24.48889542772392
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
hexyl 2-methylpent-4-enoate
> <ALOGPS_LOGP>
4.24
> <JCHEM_LOGP>
3.964256155333333
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.071986099858395
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
58.93590000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
hexyl 2-methylpent-4-enoate
> <JCHEM_VEBER_RULE>
1
$$$$