2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C13H18O — CID 18320321

IUPAC2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C2CCC2)C1=O
InChIInChI=1S/C13H18O/c1-9-7-13(2,3)8-11(12(9)14)10-5-4-6-10/h8,10H,1,4-7H2,2-3H3
InChIKeyAQOJRASSLBLLPO-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.27
Rot. Bonds1

About 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320321) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320321
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C2CCC2)C1=O
InChIInChI=1S/C13H18O/c1-9-7-13(2,3)8-11(12(9)14)10-5-4-6-10/h8,10H,1,4-7H2,2-3H3
InChIKeyAQOJRASSLBLLPO-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-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 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320321) is 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C=C(C2CCC2)C1=O.
What is the InChIKey of 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is AQOJRASSLBLLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-9-7-13(2,3)8-11(12(9)14)10-5-4-6-10/h8,10H,1,4-7H2,2-3H3.
What are the key properties of 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 190.29 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).