1-(3,3-dimethylcyclohexyl)butan-1-one

C12H22O — CID 21325814

IUPAC1-(3,3-dimethylcyclohexyl)butan-1-one
SMILESCCCC(=O)C1CCCC(C)(C)C1
InChIInChI=1S/C12H22O/c1-4-6-11(13)10-7-5-8-12(2,3)9-10/h10H,4-9H2,1-3H3
InChIKeyYLEUFJYXRCGMDK-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.57
Rot. Bonds3

About 1-(3,3-dimethylcyclohexyl)butan-1-one

1-(3,3-dimethylcyclohexyl)butan-1-one (PubChem CID 21325814) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethylcyclohexyl)butan-1-one
PubChem CID21325814
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-(3,3-dimethylcyclohexyl)butan-1-one
SMILESCCCC(=O)C1CCCC(C)(C)C1
InChIInChI=1S/C12H22O/c1-4-6-11(13)10-7-5-8-12(2,3)9-10/h10H,4-9H2,1-3H3
InChIKeyYLEUFJYXRCGMDK-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975
1-cycloheptylbutan-1-one
CID 54353743
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone
CID 21325815
1-(2-ethyl-2-methylthian-4-yl)butan-1-one
CID 3517256
1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one
CID 911893
1-cycloheptylpentan-1-one
CID 65399298
1-cyclobutyldodecan-1-one
CID 115811550
1-cyclohexyldecan-1-one
CID 63409715
3,3,5,5-tetramethylcyclooctane-1-carbonyl chloride
CID 123734463
1-(4-hydroxycyclohexyl)butan-1-one
CID 116920125
1-(6-oxaspiro[4.5]decan-9-yl)heptan-1-one
CID 115787777

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcyclohexyl)butan-1-one?
The IUPAC name of 1-(3,3-dimethylcyclohexyl)butan-1-one (CID 21325814) is 1-(3,3-dimethylcyclohexyl)butan-1-one.
What is the SMILES notation for 1-(3,3-dimethylcyclohexyl)butan-1-one?
The canonical SMILES for 1-(3,3-dimethylcyclohexyl)butan-1-one is CCCC(=O)C1CCCC(C)(C)C1.
What is the InChIKey of 1-(3,3-dimethylcyclohexyl)butan-1-one?
The InChIKey is YLEUFJYXRCGMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-6-11(13)10-7-5-8-12(2,3)9-10/h10H,4-9H2,1-3H3.
What are the key properties of 1-(3,3-dimethylcyclohexyl)butan-1-one?
1-(3,3-dimethylcyclohexyl)butan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclohexyl)butan-1-one is sourced from PubChem (CID 21325814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).