Mrv1533007141517462D
14 13 0 0 0 0 999 V2000
6.9533 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 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
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.9520 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 2 0 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 10 2 0 0 0 0
12 9 1 0 0 0 0
12 10 1 0 0 0 0
13 5 1 0 0 0 0
14 6 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302418
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CC)=C(\[H])CCOC(=O)CCC
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5+
> <INCHI_KEY>
ZCHOPXVYTWUHDS-AATRIKPKSA-N
> <FORMULA>
C10H18O2
> <MOLECULAR_WEIGHT>
170.252
> <EXACT_MASS>
170.13067982
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
20.52911089133424
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3E)-hex-3-en-1-yl butanoate
> <ALOGPS_LOGP>
3.18
> <JCHEM_LOGP>
2.918767541666666
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.033293900568625
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
50.83290000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.81e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-hex-3-en-1-yl butanoate
> <JCHEM_VEBER_RULE>
1
$$$$