1-cycloheptylethanone

C9H16O — CID 12676352

IUPAC1-cycloheptylethanone
SMILESCC(=O)C1CCCCCC1
InChIInChI=1S/C9H16O/c1-8(10)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3
InChIKeyRMPAGSFYXVSYTN-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.55
Rot. Bonds1

About 1-cycloheptylethanone

1-cycloheptylethanone (PubChem CID 12676352) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-cycloheptylethanone.

Molecular Properties

Compound Name1-cycloheptylethanone
PubChem CID12676352
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name1-cycloheptylethanone
SMILESCC(=O)C1CCCCCC1
InChIInChI=1S/C9H16O/c1-8(10)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3
InChIKeyRMPAGSFYXVSYTN-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

Analyze 1-cycloheptylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptylethanone?
The IUPAC name of 1-cycloheptylethanone (CID 12676352) is 1-cycloheptylethanone.
What is the SMILES notation for 1-cycloheptylethanone?
The canonical SMILES for 1-cycloheptylethanone is CC(=O)C1CCCCCC1.
What is the InChIKey of 1-cycloheptylethanone?
The InChIKey is RMPAGSFYXVSYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(10)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3.
What are the key properties of 1-cycloheptylethanone?
1-cycloheptylethanone 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-cycloheptylethanone is sourced from PubChem (CID 12676352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).