1-cyclohexylbut-3-en-1-one

C10H16O — CID 11829650

IUPAC1-cyclohexylbut-3-en-1-one
SMILESC=CCC(=O)C1CCCCC1
InChIInChI=1S/C10H16O/c1-2-6-10(11)9-7-4-3-5-8-9/h2,9H,1,3-8H2
InChIKeyPQQMCKYEAWOTNH-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.71
Rot. Bonds3

About 1-cyclohexylbut-3-en-1-one

1-cyclohexylbut-3-en-1-one (PubChem CID 11829650) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-cyclohexylbut-3-en-1-one.

Molecular Properties

Compound Name1-cyclohexylbut-3-en-1-one
PubChem CID11829650
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1-cyclohexylbut-3-en-1-one
SMILESC=CCC(=O)C1CCCCC1
InChIInChI=1S/C10H16O/c1-2-6-10(11)9-7-4-3-5-8-9/h2,9H,1,3-8H2
InChIKeyPQQMCKYEAWOTNH-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-cyclohexylbut-3-en-1-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-cyclohexylbut-3-en-1-one?
The IUPAC name of 1-cyclohexylbut-3-en-1-one (CID 11829650) is 1-cyclohexylbut-3-en-1-one.
What is the SMILES notation for 1-cyclohexylbut-3-en-1-one?
The canonical SMILES for 1-cyclohexylbut-3-en-1-one is C=CCC(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylbut-3-en-1-one?
The InChIKey is PQQMCKYEAWOTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-2-6-10(11)9-7-4-3-5-8-9/h2,9H,1,3-8H2.
What are the key properties of 1-cyclohexylbut-3-en-1-one?
1-cyclohexylbut-3-en-1-one has a molecular weight of 152.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylbut-3-en-1-one is sourced from PubChem (CID 11829650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).