Mrv1652309272007342D          

 16 15  0  0  0  0            999 V2000
10002.033010002.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.748410002.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.463510002.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.178710002.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.891810002.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.607010002.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.322110002.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.035210002.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.891810003.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.318610002.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.604110002.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.889710002.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.175410002.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.461010002.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.175410003.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.033010003.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00404

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+

> <INCHI_KEY>
CRDAMVZIKSXKFV-YFVJMOTDSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.69644639972201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.1620975709999986

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
74.98469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-farnesol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00404

> <GENERIC_NAME>
(2-trans,6-trans)-Farnesol

> <SYNONYMS>
(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol; (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol; (2E,6E)-Farnesol; (E,E)-Farnesol; (E)-farnesol; 2-cis,6-trans-Farnesol; 2-trans,6-trans-Farnesol; 2,6-Di-trans-Farnesol; 3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol; All-trans-Farnesol; Farnesol; Farnesol (2E,6E); Farnesol, (E,E)-; Farnesyl alcohol; Nikkosome; trans-Farnesol; trans,trans-alpha-Farnesol; trans,trans-Farnesol

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