Mrv1533007131514012D          

 19 19  0  0  0  0            999 V2000
   -4.9059   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041503

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)OCC(C)(C)CC1=C(C)CCC1C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-7-16(18)19-11-17(5,6)10-15-13(4)8-9-14(15)12(2)3/h14H,2,7-11H2,1,3-6H3

> <INCHI_KEY>
RWSDULKUTPNPMB-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.409

> <EXACT_MASS>
264.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.950105461319602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-3-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]propyl propanoate

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
4.355698905333332

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.030876519759858

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
79.94009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-3-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]propyl propanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cyclopentenyl propionate musk

$$$$