Mrv0541 02241218262D          

 17 17  0  0  0  0            999 V2000
   -0.3554    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031326

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3

> <INCHI_KEY>
HYQNKKAJVPMBDR-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.417511886068155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.4264138456666666

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.808562423237362

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5883686829739

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9787807506939457

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
72.7545

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Hernandulcin

> <CAS>
95602-94-1

$$$$