Mrv0541 05061305362D          

 18 18  0  0  0  0            999 V2000
    0.6656    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    5.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9067    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    5.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718    6.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024947

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CCCCCCCCCC\C=C/C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,12-16H,1,3-11H2/b14-12-

> <INCHI_KEY>
MGNABOKOTWYILU-OWBHPGMISA-N

> <FORMULA>
C17H26O

> <MOLECULAR_WEIGHT>
246.3877

> <EXACT_MASS>
246.198365454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.397149454228668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1Z)-trideca-1,12-dien-1-yl]furan

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
6.298528186333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.964156330843185

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
79.86280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1Z)-trideca-1,12-dien-1-yl]furan

> <JCHEM_VEBER_RULE>
0

> <NAME>
Avocadienofuran

> <CAS>
34227-08-2

$$$$