Mrv0541 05061310202D
10 9 0 0 0 0 999 V2000
2.4750 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
2.0625 0.7145 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
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
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 2 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
M END
> <DATABASE_ID>
YMDB01365
> <DATABASE_NAME>
YMDB
> <SMILES>
CCC\C=C\C(=O)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
> <INCHI_KEY>
SJRXWMQZUAOMRJ-VOTSOKGWSA-N
> <FORMULA>
C8H14O2
> <MOLECULAR_WEIGHT>
142.1956
> <EXACT_MASS>
142.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
16.34557580261115
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl (2E)-hex-2-enoate
> <ALOGPS_LOGP>
2.51
> <JCHEM_LOGP>
2.544754961333333
> <ALOGPS_LOGS>
-2.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.7909905062381055
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
41.6846
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.11e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hexenoic acid, ethyl ester
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01365
> <GENERIC_NAME>
Ethyl 2-hexenoate
> <SYNONYMS>
Ethyl (2E)-2-hexenoate; Ethyl ester of 2-hexenoic acid; Ethyl hex-2-enoate
$$$$