CAS 3796-70-1|CAS 689-67-8|6,10-dimethylundeca-5,9-dien-2-one|Geranylacetone|trans-6,10-Dimethyl-5,9-undecadien-2-one|6,10-dimethylundeca-5,9-dien-2-one|Geranylacetone|6,10-Dimethylundeca-5,9-dien-2...

General Information

Structure

Molecular Formula

C₁₃H₂₂O

Molecular Mass

194.31318

Exact Mass

194.16706532

Charge

InChI

InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3

InChIKey

HNZUNIKWNYHEJJ-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

19.598763

H Acceptors

H Donor

LogD (pH = 5.5)

3.6816754

LogD (pH = 7.4)

3.6816754

Log P

3.6816754

Molar Refractivity

63.8259

Polarizability

24.302942

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

6,10-dimethylundeca-5,9-dien-2-one geranylacetone

Synonyms

Geranylacetonetrans-6,10-Dimethyl-5,9-undecadien-2-oneGeranylacetone6,10-Dimethylundeca-5,9-dien-2-one香叶基丙酮6,10-二甲基-5,9-十一烷二烯-2-酮香叶基丙酮6,10-Dimethyl-5,9-undecadien-2-one6,10-Dimethyl-5,9-undecadien-2-one, mixture of isomers6,10-二甲基-5,9-十一双烯-2-酮Geranylacetone6,10-Dimethyl-5,9-undecadien-2-oneGeranylacetone, (E)+(Z)香叶基丙酮, (E)+(Z)

IUPAC name

6,10-dimethylundeca-5,9-dien-2-one (5E)-6,10-dimethylundeca-5,9-dien-2-one

Names and Identifiers

Registration numbers

MDL Number

MFCD00008910

CAS Number

3796-70-1689-67-8

PubChem SID

2490177124855069162077330

Beilstein Number

1722277