1-(3-methylcyclohexen-1-yl)ethanone

C9H14O — CID 12567210

IUPAC1-(3-methylcyclohexen-1-yl)ethanone
SMILESCC(=O)C1=CC(C)CCC1
InChIInChI=1S/C9H14O/c1-7-4-3-5-9(6-7)8(2)10/h6-7H,3-5H2,1-2H3
InChIKeyKUAOSSRFCWYCMT-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds1

About 1-(3-methylcyclohexen-1-yl)ethanone

1-(3-methylcyclohexen-1-yl)ethanone (PubChem CID 12567210) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-(3-methylcyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylcyclohexen-1-yl)ethanone
PubChem CID12567210
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-(3-methylcyclohexen-1-yl)ethanone
SMILESCC(=O)C1=CC(C)CCC1
InChIInChI=1S/C9H14O/c1-7-4-3-5-9(6-7)8(2)10/h6-7H,3-5H2,1-2H3
InChIKeyKUAOSSRFCWYCMT-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohexen-1-yl)ethanone?
The IUPAC name of 1-(3-methylcyclohexen-1-yl)ethanone (CID 12567210) is 1-(3-methylcyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-(3-methylcyclohexen-1-yl)ethanone?
The canonical SMILES for 1-(3-methylcyclohexen-1-yl)ethanone is CC(=O)C1=CC(C)CCC1.
What is the InChIKey of 1-(3-methylcyclohexen-1-yl)ethanone?
The InChIKey is KUAOSSRFCWYCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-4-3-5-9(6-7)8(2)10/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(3-methylcyclohexen-1-yl)ethanone?
1-(3-methylcyclohexen-1-yl)ethanone has a molecular weight of 138.21 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexen-1-yl)ethanone is sourced from PubChem (CID 12567210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).