2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one

C12H20O2 — CID 536789

IUPAC2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1(C)C(=O)CCCC1C
InChIInChI=1S/C12H20O2/c1-9-5-4-6-11(14)12(9,3)8-7-10(2)13/h9H,4-8H2,1-3H3
InChIKeyGJBDAYUXOLDJRA-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds3

About 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one

2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one (PubChem CID 536789) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
PubChem CID536789
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1(C)C(=O)CCCC1C
InChIInChI=1S/C12H20O2/c1-9-5-4-6-11(14)12(9,3)8-7-10(2)13/h9H,4-8H2,1-3H3
InChIKeyGJBDAYUXOLDJRA-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one
CID 10035179
2,3-dimethyl-2-octylcyclohexan-1-one
CID 66609524
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one
CID 101485696
cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one
CID 11076912
(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 23253114
trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one
CID 25180218
2-amino-2,3-dimethylcyclohexan-1-one
CID 141130912
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
2-methyl-2-(3-oxobutyl)oxolan-3-one
CID 130037810
2-(3-oxobutyl)cyclopentane-1,3-dione
CID 56723776
2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione
CID 25171983

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one (CID 536789) is 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one is CC(=O)CCC1(C)C(=O)CCCC1C.
What is the InChIKey of 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is GJBDAYUXOLDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-5-4-6-11(14)12(9,3)8-7-10(2)13/h9H,4-8H2,1-3H3.
What are the key properties of 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 536789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).