Mrv1572004251601312D
12 11 0 0 0 0 999 V2000
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 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 7 1 0 0 0 0
9 8 2 0 0 0 0
10 4 1 0 0 0 0
10 8 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033405
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC)=C(\[H])CC(=O)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+
> <INCHI_KEY>
VTSFIPHRNAESED-AATRIKPKSA-N
> <FORMULA>
C8H14O2
> <MOLECULAR_WEIGHT>
142.198
> <EXACT_MASS>
142.099379691
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
16.32732845354287
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl (3E)-hex-3-enoate
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
1.951676481666666
> <ALOGPS_LOGS>
-1.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.078807425976818
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
41.70790000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hexenoic acid, ethyl ester
> <JCHEM_VEBER_RULE>
1
$$$$