3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one

C15H12O3 — CID 6479696

IUPAC3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C15H12O3/c1-10-9-13(17)14(15(10)18)12(16)8-7-11-5-3-2-4-6-11/h2-9,18H,1H3/b8-7+
InChIKeyZJOSJYLLTJPOMY-BQYQJAHWSA-N
MW240.26 g/mol
LogP2.61
Rot. Bonds3

About 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one

3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one (PubChem CID 6479696) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one
PubChem CID6479696
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C15H12O3/c1-10-9-13(17)14(15(10)18)12(16)8-7-11-5-3-2-4-6-11/h2-9,18H,1H3/b8-7+
InChIKeyZJOSJYLLTJPOMY-BQYQJAHWSA-N
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one (CID 6479696) is 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one is CC1=CC(=O)C(C(=O)/C=C/c2ccccc2)=C1O.
What is the InChIKey of 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one?
The InChIKey is ZJOSJYLLTJPOMY-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H12O3/c1-10-9-13(17)14(15(10)18)12(16)8-7-11-5-3-2-4-6-11/h2-9,18H,1H3/b8-7+.
What are the key properties of 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one?
3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one has a molecular weight of 240.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 6479696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).