(15:1)-Cardanol
  Mrv2104 06072104242D          

 22 22  0  0  0  0            999 V2000
   -0.7468    1.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407    2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157    2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907    2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1532    1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5657    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000582

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCC\C=C/CCCCCCCC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-

> <INCHI_KEY>
YLKVIMNNMLKUGJ-FPLPWBNLSA-N

> <FORMULA>
C21H34O

> <MOLECULAR_WEIGHT>
302.502

> <EXACT_MASS>
302.260965715

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007843531127877918

> <JCHEM_AVERAGE_POLARIZABILITY>
39.791120437521315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(8Z)-pentadec-8-en-1-yl]phenol

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
8.045141537

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105147601678176

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478421324745947

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
98.61070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardanol monoene

> <JCHEM_VEBER_RULE>
0

$$$$