Mrv1652306031606412D          

 15 14  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043197

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(CCC)COC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-4-7-8-10-12(9-5-2)11-15-13(14)6-3/h6,12H,3-5,7-11H2,1-2H3

> <INCHI_KEY>
RXBOCDZLKBPILN-UHFFFAOYSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.333

> <EXACT_MASS>
212.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.36515501972579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propylheptyl prop-2-enoate

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.823889848

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.780803340104074

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.410700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propylheptyl prop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propylheptyl acrylate

> <CAS>
149021-58-9

$$$$