Mrv0541 05061309212D          

 22 23  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    1.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  2  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030483

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC1C(=C)CCC2C(C)(CCCC12C)C=O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h13-15,17-18H,2,5-12H2,1,3-4H3

> <INCHI_KEY>
IGGYEFVJKTZVIB-UHFFFAOYSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1974027718569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4a-dimethyl-5-(3-methyl-5-oxopentyl)-6-methylidene-decahydronaphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.3998794136666675

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.133129378994475

> <JCHEM_PKA_STRONGEST_BASIC>
-6.716519719218618

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
90.96089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4a-dimethyl-5-(3-methyl-5-oxopentyl)-6-methylidene-hexahydro-2H-naphthalene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
Junicedral

> <CAS>
70901-87-0

$$$$