Mrv0541 05061312002D          

 21 21  0  0  0  0            999 V2000
   -3.5724   -2.8875    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -2.8579   -2.4750    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
    0.7145   -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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  2  0  0  0  0
 17  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033796

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(\C=C/CC(C=C(C)C)\C=C(\C)C=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O/c1-6-17(4)15-19(14-16(2)3)9-7-8-18-10-12-20(21-5)13-11-18/h6-8,10-15,19H,1,9H2,2-5H3/b8-7-,17-15-

> <INCHI_KEY>
FNNVIJKTAGXPFS-DMMNKWGDSA-N

> <FORMULA>
C20H26O

> <MOLECULAR_WEIGHT>
282.4198

> <EXACT_MASS>
282.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13420042947271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-[(1Z,5Z)-6-methyl-4-(2-methylprop-1-en-1-yl)octa-1,5,7-trien-1-yl]benzene

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
5.796802608000002

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8224575370695755

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
95.4779

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-4-[(1Z,5Z)-6-methyl-4-(2-methylprop-1-en-1-yl)octa-1,5,7-trien-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Juvocimene 1

> <CAS>
75539-64-9

$$$$