2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione

C15H14O4 — CID 10777582

IUPAC2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione
SMILESCCOC1=C(C)C(=O)C(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H14O4/c1-3-19-15-9(2)12(16)11(14(15)18)13(17)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyTZBZEDPQLISURK-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.95
Rot. Bonds4

About 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione

2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione (PubChem CID 10777582) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione
PubChem CID10777582
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione
SMILESCCOC1=C(C)C(=O)C(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H14O4/c1-3-19-15-9(2)12(16)11(14(15)18)13(17)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyTZBZEDPQLISURK-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

[2-(4-ethoxyphenyl)cyclopropyl]-phenylmethanone
CID 14939960
benzamide;1,4-diethoxybenzene
CID 162120306
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
2-benzoylcyclopentane-1,3-dione
CID 15625879
2-benzoyl-5-methoxyindene-1,3-dione
CID 122369760
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
CID 158970570
CID 158970570
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione?
The IUPAC name of 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione (CID 10777582) is 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione is CCOC1=C(C)C(=O)C(C(=O)c2ccccc2)C1=O.
What is the InChIKey of 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione?
The InChIKey is TZBZEDPQLISURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-19-15-9(2)12(16)11(14(15)18)13(17)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3.
What are the key properties of 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione?
2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione has a molecular weight of 258.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10777582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).