3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one

C12H22O — CID 123361541

IUPAC3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one
SMILESCCC(C)(C)C1CC(=O)CC(C)C1
InChIInChI=1S/C12H22O/c1-5-12(3,4)10-6-9(2)7-11(13)8-10/h9-10H,5-8H2,1-4H3
InChIKeyCQBMALCBQWWAJK-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.43
Rot. Bonds2

About 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one

3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one (PubChem CID 123361541) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one
PubChem CID123361541
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one
SMILESCCC(C)(C)C1CC(=O)CC(C)C1
InChIInChI=1S/C12H22O/c1-5-12(3,4)10-6-9(2)7-11(13)8-10/h9-10H,5-8H2,1-4H3
InChIKeyCQBMALCBQWWAJK-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
CID 130037737
2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one
CID 59449516
2,2-dimethylbutane;3-methylcyclohexan-1-one
CID 144733405
3,5,18-trimethylcyclononadecan-1-one
CID 71369920
(4S,6R)-6-ethyl-4-methylpiperidin-2-one
CID 129374994
trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid
CID 124706942
methyl 3-methyl-3-(3-oxocyclobutyl)butanoate
CID 131864811
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile
CID 126977224
5-(2-methylbutan-2-yl)cyclohexane-1,3-dicarboxylic acid
CID 67154598
(4R,6R)-4,6-dimethylazepan-2-one
CID 12689794
2-ethyl-4-methylcyclopentan-1-one
CID 12501280

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one?
The IUPAC name of 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one (CID 123361541) is 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one?
The canonical SMILES for 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one is CCC(C)(C)C1CC(=O)CC(C)C1.
What is the InChIKey of 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one?
The InChIKey is CQBMALCBQWWAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-12(3,4)10-6-9(2)7-11(13)8-10/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one?
3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 123361541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).