522255
Mrv0541 02241223102D
14 13 0 0 0 0 999 V2000
3.0791 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3659 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5094 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2239 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033414
> <DATABASE_NAME>
MIME
> <SMILES>
CCOC(=O)CCCCCCCC=C
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3H,1,4-11H2,2H3
> <INCHI_KEY>
BKOJTZORTHALGP-UHFFFAOYSA-N
> <FORMULA>
C12H22O2
> <MOLECULAR_WEIGHT>
198.3019
> <EXACT_MASS>
198.161979948
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
24.941846009595714
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl dec-9-enoate
> <ALOGPS_LOGP>
4.36
> <JCHEM_LOGP>
3.7878848119999997
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017807
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
59.03940000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.06e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl dec-9-enoate
> <JCHEM_VEBER_RULE>
1
$$$$