Farnesene-alpha
  Mrv2104 06072104192D          

 17 16  0  0  0  0            999 V2000
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  4  0  0  0
 14  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  4  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  4  0  0  0
 16 17  1  4  0  0  0
M  END
> <DATABASE_ID>
PHUB000119

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3

> <INCHI_KEY>
CXENHBSYCFFKJS-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.03811702102358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,11-trimethyldodeca-1,3,6,10-tetraene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.138880741333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
73.2541

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-farnesene

> <JCHEM_VEBER_RULE>
1

$$$$