CAS 15932-80-6|(+-)-pulegone|5-methyl-2-(propan-2-ylidene)cyclohexan-1-one|5-methyl-2-(1-methylethylidene)cyclohexanone|1-Isopropylidene-4-methyl-2-cyclohexanone|4(8)-p-Menthen-3-one|Pulegone|5-Meth...

General Information

Structure

Molecular Formula

C₁₀H₁₆O

Molecular Mass

152.23344

Exact Mass

152.12011513

Charge

InChI

InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3

InChIKey

NZGWDASTMWDZIW-UHFFFAOYSA-N

Canonic Smiles

CC1CCC(=C(C)C)C(=O)C1

Isomeric Smiles

O=C1C(=C(C)C)CCC(C1)C

Calculated Properties

JChem

LogD (pH = 7.4)

2.86

LogD (pH = 5.5)

2.86

Log P

2.86

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

-4.43

Polar Surface Area

17.07

Polarizability

18.34

Molar Refractivity

47.13

LOG S

-2.40

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(+-)-pulegone

IUPAC name

5-methyl-2-(propan-2-ylidene)cyclohexan-1-one

Synonyms

5-methyl-2-(1-methylethylidene)cyclohexanone(+-)-Pulegone4(8)-p-Menthen-3-onePulegonep-menth-4(8)-en-3-one5-Methyl-2-isopropylidenecyclohexanone1-Methyl-4-isopropylidene-3-cyclohexanone1-Isopropylidene-4-methyl-2-cyclohexanone5-Methyl-2-(1-methylethylidene)cyclohexanone

Names and Identifiers

Registration numbers

PubChem SID

16207191717425409

PubChem CID

6988

MDL Number

MFCD00001653

UniProt Database

Q9SLN8Q947B7Q6WAU0Q6WKZ0Q9FSF0

ACToR Database

15932-80-689-82-7