CAS 765-70-8|3-methylcyclopentane-1,2-dione|3-methylcyclopentane-1,2-dione|3-methylcyclopentane-1,2-dione|Methyl cyclopentenolone|3-Methyl-1,2-cyclopentanedione|3-甲基-1,2-环戊二酮|2-羟基-3-甲基-2-环...

General Information

Structure

Molecular Formula

C₆H₈O₂

Molecular Mass

112.12652

Exact Mass

112.0524295

Charge

InChI

InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3

InChIKey

OACYKCIZDVVNJL-UHFFFAOYSA-N

Canonic Smiles

CC1CCC(=O)C1=O

Isomeric Smiles

O=C1C(=O)CCC1C

Calculated Properties

JChem

Acid pKa

16.136995

H Acceptors

H Donor

LogD (pH = 5.5)

1.4312629

LogD (pH = 7.4)

1.4312629

Log P

1.4312629

Molar Refractivity

28.9659

Polarizability

11.225105

Polar Surface Area

34.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

3-methylcyclopentane-1,2-dione

IUPAC Traditional name

3-methylcyclopentane-1,2-dione

Synonyms

3-methylcyclopentane-1,2-dioneMethyl cyclopentenolone槭树内酯3-甲基-1,2-环戊二酮Maple lactone2-羟基-3-甲基-2-环戊烯酮2-Hydroxy-3-methyl-2-cyclopenten-1-one3-Methyl-1,2-cyclopentanedioneCyclotene甲基环戊烯醇酮3-Methylcyclopentane-1,2-dione3-甲基环戊烷-1,2-二酮

Names and Identifiers

Registration numbers

Beilstein Number

MDL Number

EC Number

CAS Number

PubChem SID

248847422490126816207274924850751