CAS 762-29-8|CAS 1117-52-8|6,10,14-trimethylpentadeca-5,9,13-trien-2-one|FARNESYL ACETONE|6,10,14-trimethylpentadeca-5,9,13-trien-2-one|6,10,14-三甲基十五碳-5,9,13-三烯-2-酮|6,10,14-Trimethyl-5,9,13...

General Information

Structure

Molecular Formula

C₁₈H₃₀O

Molecular Mass

262.4302

Exact Mass

262.22966558

Charge

InChI

InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3

InChIKey

LTUMRKDLVGQMJU-UHFFFAOYSA-N

Canonic Smiles

C/C(=C\CC/C(=C/CCC(=O)C)/C)/CCC=C(C)C

Isomeric Smiles

CC(=O)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

Calculated Properties

JChem

Acid pKa

19.598763

H Acceptors

H Donor

LogD (pH = 5.5)

5.3413897

LogD (pH = 7.4)

5.3413897

Log P

5.3413897

Molar Refractivity

87.6285

Polarizability

33.30515

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

IUPAC Traditional name

6,10,14-trimethylpentadeca-5,9,13-trien-2-one (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

IUPAC name

6,10,14-trimethylpentadeca-5,9,13-trien-2-one (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Synonyms

FARNESYL ACETONE6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one金合欢基丙酮Farnesylacetone6,10,14-三甲基十五碳-5,9,13-三烯-2-酮(5E,9E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-oneFarnesylacetone, mixture of isomers金合欢基丙酮,异构体混合物

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number

Beilstein Number