4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one

C13H12O2 — CID 101411967

IUPAC4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one
SMILESCC1=C(C)C(O)(C#CC2C=CC=C2)C1=O
InChIInChI=1S/C13H12O2/c1-9-10(2)13(15,12(9)14)8-7-11-5-3-4-6-11/h3-6,11,15H,1-2H3
InChIKeyRMTKVHGUNQRSSP-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.38
Rot. Bonds

About 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one

4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one (PubChem CID 101411967) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one
PubChem CID101411967
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one
SMILESCC1=C(C)C(O)(C#CC2C=CC=C2)C1=O
InChIInChI=1S/C13H12O2/c1-9-10(2)13(15,12(9)14)8-7-11-5-3-4-6-11/h3-6,11,15H,1-2H3
InChIKeyRMTKVHGUNQRSSP-UHFFFAOYSA-N
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-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 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one?
The IUPAC name of 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one (CID 101411967) is 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one.
What is the SMILES notation for 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one?
The canonical SMILES for 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one is CC1=C(C)C(O)(C#CC2C=CC=C2)C1=O.
What is the InChIKey of 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one?
The InChIKey is RMTKVHGUNQRSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-9-10(2)13(15,12(9)14)8-7-11-5-3-4-6-11/h3-6,11,15H,1-2H3.
What are the key properties of 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one?
4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one has a molecular weight of 200.24 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one is sourced from PubChem (CID 101411967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).