Mrv1652306222023232D
12 11 0 0 0 0 999 V2000
-3.2704 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -0.3020 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
1.0164 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 2 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 2 1 0 0 0 0
9 8 2 0 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004494
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(CC)=C(/[H])CCOC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
> <INCHI_KEY>
NPFVOOAXDOBMCE-PLNGDYQASA-N
> <FORMULA>
C8H14O2
> <MOLECULAR_WEIGHT>
142.1956
> <EXACT_MASS>
142.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
16.4399978427304
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-yl acetate
> <ALOGPS_LOGP>
2.47
> <JCHEM_LOGP>
1.7736630296666664
> <ALOGPS_LOGS>
-2.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.9944855647067925
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
41.605000000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(Z)-3-hexenyl acetate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB004494
> <GENERIC_NAME>
Hex-cis-3-en-1-ol acetate
$$$$