4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one

C15H12O2 — CID 14195529

IUPAC4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one
SMILESCC1=CC(O)(C#Cc2ccccc2)C=CC1=O
InChIInChI=1S/C15H12O2/c1-12-11-15(17,10-8-14(12)16)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,17H,1H3
InChIKeyZPVQKMYCZMXTKD-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.85
Rot. Bonds

About 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one

4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one (PubChem CID 14195529) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one
PubChem CID14195529
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Name4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one
SMILESCC1=CC(O)(C#Cc2ccccc2)C=CC1=O
InChIInChI=1S/C15H12O2/c1-12-11-15(17,10-8-14(12)16)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,17H,1H3
InChIKeyZPVQKMYCZMXTKD-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one (CID 14195529) is 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one is CC1=CC(O)(C#Cc2ccccc2)C=CC1=O.
What is the InChIKey of 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one?
The InChIKey is ZPVQKMYCZMXTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2/c1-12-11-15(17,10-8-14(12)16)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,17H,1H3.
What are the key properties of 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one?
4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-4-(2-phenylethynyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14195529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).