Mrv0541 02241210342D          

 16 17  0  0  0  0            999 V2000
   -0.9961    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030381

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(C=O)=C\CCC1(C)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5-

> <INCHI_KEY>
YFOIGZMLDYUPOI-WZUFQYTHSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.40793805494515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enal

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.5523857383333346

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.150004740462544

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.24419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enal

> <JCHEM_VEBER_RULE>
1

> <NAME>
beta-Santalal

> <CAS>
59331-82-7

$$$$