Mrv0541 05061306312D          

 20 20  0  0  0  0            999 V2000
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007142

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCC(=O)OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3

> <INCHI_KEY>
DDMQLUJPAGWJOB-UHFFFAOYSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.63141186799231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethyl decanoate

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
5.748199165999999

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033445390120482

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.61429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl decanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
PHENETHYL DECANOATE

> <CAS>
61810-55-7

$$$$