1-(1-methylcyclohexyl)ethanone

C9H16O — CID 544198

IUPAC1-(1-methylcyclohexyl)ethanone
SMILESCC(=O)C1(C)CCCCC1
InChIInChI=1S/C9H16O/c1-8(10)9(2)6-4-3-5-7-9/h3-7H2,1-2H3
InChIKeyUBMBCDFRVPGSSQ-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.55
Rot. Bonds1

About 1-(1-methylcyclohexyl)ethanone

1-(1-methylcyclohexyl)ethanone (PubChem CID 544198) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-(1-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(1-methylcyclohexyl)ethanone
PubChem CID544198
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name1-(1-methylcyclohexyl)ethanone
SMILESCC(=O)C1(C)CCCCC1
InChIInChI=1S/C9H16O/c1-8(10)9(2)6-4-3-5-7-9/h3-7H2,1-2H3
InChIKeyUBMBCDFRVPGSSQ-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclohexyl)ethanone?
The IUPAC name of 1-(1-methylcyclohexyl)ethanone (CID 544198) is 1-(1-methylcyclohexyl)ethanone.
What is the SMILES notation for 1-(1-methylcyclohexyl)ethanone?
The canonical SMILES for 1-(1-methylcyclohexyl)ethanone is CC(=O)C1(C)CCCCC1.
What is the InChIKey of 1-(1-methylcyclohexyl)ethanone?
The InChIKey is UBMBCDFRVPGSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(10)9(2)6-4-3-5-7-9/h3-7H2,1-2H3.
What are the key properties of 1-(1-methylcyclohexyl)ethanone?
1-(1-methylcyclohexyl)ethanone has a molecular weight of 140.23 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclohexyl)ethanone is sourced from PubChem (CID 544198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).