121739
Mrv1652305271900272D
15 14 0 0 0 0 999 V2000
3.7935 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3659 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5094 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2239 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9383 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 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
10 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01364
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCC(=O)OCCC
> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3
> <INCHI_KEY>
OVFMRFMJVFDSAA-UHFFFAOYSA-N
> <FORMULA>
C13H26O2
> <MOLECULAR_WEIGHT>
214.3443
> <EXACT_MASS>
214.193280076
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
27.7942316887813
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
propyl decanoate
> <ALOGPS_LOGP>
5.32
> <JCHEM_LOGP>
4.614395193333333
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.032707675067303
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
63.5193
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.23e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
propyl decanoate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01364
> <GENERIC_NAME>
Propyl decanoate
> <SYNONYMS>
n-propyl decanoate
$$$$