4-(3,4,5-trimethylcyclohexyl)butan-2-one

C13H24O — CID 123855820

IUPAC4-(3,4,5-trimethylcyclohexyl)butan-2-one
SMILESCC(=O)CCC1CC(C)C(C)C(C)C1
InChIInChI=1S/C13H24O/c1-9-7-13(6-5-11(3)14)8-10(2)12(9)4/h9-10,12-13H,5-8H2,1-4H3
InChIKeyVHZNNWMFTTUSDH-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.67
Rot. Bonds3

About 4-(3,4,5-trimethylcyclohexyl)butan-2-one

4-(3,4,5-trimethylcyclohexyl)butan-2-one (PubChem CID 123855820) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 4-(3,4,5-trimethylcyclohexyl)butan-2-one.

Molecular Properties

Compound Name4-(3,4,5-trimethylcyclohexyl)butan-2-one
PubChem CID123855820
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name4-(3,4,5-trimethylcyclohexyl)butan-2-one
SMILESCC(=O)CCC1CC(C)C(C)C(C)C1
InChIInChI=1S/C13H24O/c1-9-7-13(6-5-11(3)14)8-10(2)12(9)4/h9-10,12-13H,5-8H2,1-4H3
InChIKeyVHZNNWMFTTUSDH-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(1R,2S)-2-methylcyclopropyl]butan-2-one
CID 45085231
5-butyl-1,2,3-trimethylcyclohexane
CID 91035844
4-(4-acetylcyclohexyl)butan-2-one
CID 58356027
4-(3,3-difluorocyclobutyl)butan-2-one
CID 130963893
4-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 167520283
4-[2,4-bis(2-trichlorosilylethyl)cyclopentyl]butan-2-one
CID 162052117
2,6-dimethyl-4-propylcyclohexane-1-carboxylic acid
CID 175170094
hexane-2,5-dione
CID 8035
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one
CID 67611031
4-(1-methylaziridin-2-yl)butan-2-one
CID 167665229
3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanoic acid
CID 83908252

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethylcyclohexyl)butan-2-one?
The IUPAC name of 4-(3,4,5-trimethylcyclohexyl)butan-2-one (CID 123855820) is 4-(3,4,5-trimethylcyclohexyl)butan-2-one.
What is the SMILES notation for 4-(3,4,5-trimethylcyclohexyl)butan-2-one?
The canonical SMILES for 4-(3,4,5-trimethylcyclohexyl)butan-2-one is CC(=O)CCC1CC(C)C(C)C(C)C1.
What is the InChIKey of 4-(3,4,5-trimethylcyclohexyl)butan-2-one?
The InChIKey is VHZNNWMFTTUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-9-7-13(6-5-11(3)14)8-10(2)12(9)4/h9-10,12-13H,5-8H2,1-4H3.
What are the key properties of 4-(3,4,5-trimethylcyclohexyl)butan-2-one?
4-(3,4,5-trimethylcyclohexyl)butan-2-one has a molecular weight of 196.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethylcyclohexyl)butan-2-one is sourced from PubChem (CID 123855820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).