1-(2-acetylcyclohexyl)-2-methylbutan-1-one

C13H22O2 — CID 149155642

IUPAC1-(2-acetylcyclohexyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1CCCCC1C(C)=O
InChIInChI=1S/C13H22O2/c1-4-9(2)13(15)12-8-6-5-7-11(12)10(3)14/h9,11-12H,4-8H2,1-3H3
InChIKeyDEAPOKBYAKLHMV-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.00
Rot. Bonds4

About 1-(2-acetylcyclohexyl)-2-methylbutan-1-one

1-(2-acetylcyclohexyl)-2-methylbutan-1-one (PubChem CID 149155642) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(2-acetylcyclohexyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-acetylcyclohexyl)-2-methylbutan-1-one
PubChem CID149155642
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(2-acetylcyclohexyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1CCCCC1C(C)=O
InChIInChI=1S/C13H22O2/c1-4-9(2)13(15)12-8-6-5-7-11(12)10(3)14/h9,11-12H,4-8H2,1-3H3
InChIKeyDEAPOKBYAKLHMV-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclobutyl-2-methylbutan-1-one
CID 79446135
1-[(1S,2R)-2-acetylcyclohexyl]propan-1-one
CID 144530099
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid
CID 54042645
1-(2-acetylcyclopentyl)ethanone;cyclopentane;iron
CID 158478466
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-methylbutan-1-one
CID 116549171
N-cyclopentyl-2-methylbutanamide;methane
CID 159941857
trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone
CID 45086319
2-methyl-1-[2-(2-oxopropyl)piperidin-1-yl]butan-1-one
CID 79549033
1-[(1R,2R)-2-chlorocyclohexyl]ethanone
CID 130848700

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylcyclohexyl)-2-methylbutan-1-one?
The IUPAC name of 1-(2-acetylcyclohexyl)-2-methylbutan-1-one (CID 149155642) is 1-(2-acetylcyclohexyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(2-acetylcyclohexyl)-2-methylbutan-1-one?
The canonical SMILES for 1-(2-acetylcyclohexyl)-2-methylbutan-1-one is CCC(C)C(=O)C1CCCCC1C(C)=O.
What is the InChIKey of 1-(2-acetylcyclohexyl)-2-methylbutan-1-one?
The InChIKey is DEAPOKBYAKLHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-9(2)13(15)12-8-6-5-7-11(12)10(3)14/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 1-(2-acetylcyclohexyl)-2-methylbutan-1-one?
1-(2-acetylcyclohexyl)-2-methylbutan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylcyclohexyl)-2-methylbutan-1-one is sourced from PubChem (CID 149155642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).