2-methylidene-1-(2-methylphenyl)pent-4-en-1-one

C13H14O — CID 160526359

IUPAC2-methylidene-1-(2-methylphenyl)pent-4-en-1-one
SMILESC=CCC(=C)C(=O)c1ccccc1C
InChIInChI=1S/C13H14O/c1-4-7-11(3)13(14)12-9-6-5-8-10(12)2/h4-6,8-9H,1,3,7H2,2H3
InChIKeyQUYGIHNSRSCDLU-UHFFFAOYSA-N
MW186.25 g/mol
LogP3.31
Rot. Bonds4

About 2-methylidene-1-(2-methylphenyl)pent-4-en-1-one

2-methylidene-1-(2-methylphenyl)pent-4-en-1-one (PubChem CID 160526359) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methylidene-1-(2-methylphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name2-methylidene-1-(2-methylphenyl)pent-4-en-1-one
PubChem CID160526359
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2-methylidene-1-(2-methylphenyl)pent-4-en-1-one
SMILESC=CCC(=C)C(=O)c1ccccc1C
InChIInChI=1S/C13H14O/c1-4-7-11(3)13(14)12-9-6-5-8-10(12)2/h4-6,8-9H,1,3,7H2,2H3
InChIKeyQUYGIHNSRSCDLU-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methylidene-1-(2-methylphenyl)pent-4-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-methylidene-1-(2-methylphenyl)pent-4-en-1-one?
The IUPAC name of 2-methylidene-1-(2-methylphenyl)pent-4-en-1-one (CID 160526359) is 2-methylidene-1-(2-methylphenyl)pent-4-en-1-one.
What is the SMILES notation for 2-methylidene-1-(2-methylphenyl)pent-4-en-1-one?
The canonical SMILES for 2-methylidene-1-(2-methylphenyl)pent-4-en-1-one is C=CCC(=C)C(=O)c1ccccc1C.
What is the InChIKey of 2-methylidene-1-(2-methylphenyl)pent-4-en-1-one?
The InChIKey is QUYGIHNSRSCDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-4-7-11(3)13(14)12-9-6-5-8-10(12)2/h4-6,8-9H,1,3,7H2,2H3.
What are the key properties of 2-methylidene-1-(2-methylphenyl)pent-4-en-1-one?
2-methylidene-1-(2-methylphenyl)pent-4-en-1-one has a molecular weight of 186.25 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-(2-methylphenyl)pent-4-en-1-one is sourced from PubChem (CID 160526359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).