1-(cyclohexen-1-yl)propan-2-one

C9H14O — CID 13031

IUPAC1-(cyclohexen-1-yl)propan-2-one
SMILESCC(=O)CC1=CCCCC1
InChIInChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h5H,2-4,6-7H2,1H3
InChIKeyRDOUKLWMBUMPIX-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.47
Rot. Bonds2

About 1-(cyclohexen-1-yl)propan-2-one

1-(cyclohexen-1-yl)propan-2-one (PubChem CID 13031) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)propan-2-one
PubChem CID13031
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-(cyclohexen-1-yl)propan-2-one
SMILESCC(=O)CC1=CCCCC1
InChIInChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h5H,2-4,6-7H2,1H3
InChIKeyRDOUKLWMBUMPIX-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(cyclohexen-1-yl)propan-2-one 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-(cyclohexen-1-yl)propan-2-one?
The IUPAC name of 1-(cyclohexen-1-yl)propan-2-one (CID 13031) is 1-(cyclohexen-1-yl)propan-2-one.
What is the SMILES notation for 1-(cyclohexen-1-yl)propan-2-one?
The canonical SMILES for 1-(cyclohexen-1-yl)propan-2-one is CC(=O)CC1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)propan-2-one?
The InChIKey is RDOUKLWMBUMPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h5H,2-4,6-7H2,1H3.
What are the key properties of 1-(cyclohexen-1-yl)propan-2-one?
1-(cyclohexen-1-yl)propan-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)propan-2-one is sourced from PubChem (CID 13031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).