Mrv0541 05061305362D          

 18 18  0  0  0  0            999 V2000
    7.9801    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5524    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2669    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9814    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6958    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4103    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8393    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5739    4.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5537    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0219    5.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1614    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2682    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3544    3.8788    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  2  0  0  0  0
 14 12  1  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>
CHEM024948

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CCCCCCCCC\C=C\CC1=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/h2,11-13,15-16H,1,3-10,14H2/b12-11+

> <INCHI_KEY>
MSYUAPLTGWCVMJ-VAWYXSNFSA-N

> <FORMULA>
C17H26O

> <MOLECULAR_WEIGHT>
246.3877

> <EXACT_MASS>
246.198365454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.57208799908306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
6.059920726333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2317951766734905

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isoavocadienofuran

> <CAS>
34227-09-3

$$$$