1-(2-methylcyclohex-3-en-1-yl)ethanone

C9H14O — CID 14493390

IUPAC1-(2-methylcyclohex-3-en-1-yl)ethanone
SMILESCC(=O)C1CCC=CC1C
InChIInChI=1S/C9H14O/c1-7-5-3-4-6-9(7)8(2)10/h3,5,7,9H,4,6H2,1-2H3
InChIKeyGXLTWQYNBYNCAY-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.18
Rot. Bonds1

About 1-(2-methylcyclohex-3-en-1-yl)ethanone

1-(2-methylcyclohex-3-en-1-yl)ethanone (PubChem CID 14493390) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-(2-methylcyclohex-3-en-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-methylcyclohex-3-en-1-yl)ethanone
PubChem CID14493390
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-(2-methylcyclohex-3-en-1-yl)ethanone
SMILESCC(=O)C1CCC=CC1C
InChIInChI=1S/C9H14O/c1-7-5-3-4-6-9(7)8(2)10/h3,5,7,9H,4,6H2,1-2H3
InChIKeyGXLTWQYNBYNCAY-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohex-3-en-1-yl)ethanone?
The IUPAC name of 1-(2-methylcyclohex-3-en-1-yl)ethanone (CID 14493390) is 1-(2-methylcyclohex-3-en-1-yl)ethanone.
What is the SMILES notation for 1-(2-methylcyclohex-3-en-1-yl)ethanone?
The canonical SMILES for 1-(2-methylcyclohex-3-en-1-yl)ethanone is CC(=O)C1CCC=CC1C.
What is the InChIKey of 1-(2-methylcyclohex-3-en-1-yl)ethanone?
The InChIKey is GXLTWQYNBYNCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-5-3-4-6-9(7)8(2)10/h3,5,7,9H,4,6H2,1-2H3.
What are the key properties of 1-(2-methylcyclohex-3-en-1-yl)ethanone?
1-(2-methylcyclohex-3-en-1-yl)ethanone has a molecular weight of 138.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohex-3-en-1-yl)ethanone is sourced from PubChem (CID 14493390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).