(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

• ChemBase ID: 2241
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: CC(=CCC/C(=C\CC/C(=C\CO)/C)/C)C
• Canonical SMILES: OC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C
• InChI: 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-
• InChIKey: CRDAMVZIKSXKFV-FBXUGWQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
• IUPAC Traditional name: (Z,Z)-farnesol
• Synonyms: Farnesol

Database IDs

• CAS Number: 4602-84-0
• PubChem SID: 46508260; 160965694
• PubChem CID: 1549107

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.330025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1620975
• LogD (pH = 7.4): 4.1620975
• Log P: 4.1620975
• Molar Refractivity: 74.9847 cm^3
• Polarizability: 28.316723 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.84
• LOG S: -3.58
• Solubility (Water): 5.87e-02 g/l

DETAILS

DrugBank - DB02509

• Drug Groups: experimental
• Description: A colorless liquid extracted from oils of plants such as citronella, neroli, cyclamen, and tuberose. It is an intermediate step in the biological synthesis of cholesterol from mevalonic acid in vertebrates. It has a delicate odor and is used in perfumery. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed)
• External Links: Wikipedia