4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one

C13H14O2 — CID 127046601

IUPAC4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one
SMILESCC1=C(O)C(Cc2ccccc2)CC1=O
InChIInChI=1S/C13H14O2/c1-9-12(14)8-11(13(9)15)7-10-5-3-2-4-6-10/h2-6,11,15H,7-8H2,1H3
InChIKeyORFQJIROYKXTSV-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.65
Rot. Bonds2

About 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one

4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one (PubChem CID 127046601) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one
PubChem CID127046601
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one
SMILESCC1=C(O)C(Cc2ccccc2)CC1=O
InChIInChI=1S/C13H14O2/c1-9-12(14)8-11(13(9)15)7-10-5-3-2-4-6-10/h2-6,11,15H,7-8H2,1H3
InChIKeyORFQJIROYKXTSV-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one?
The IUPAC name of 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one (CID 127046601) is 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one is CC1=C(O)C(Cc2ccccc2)CC1=O.
What is the InChIKey of 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one?
The InChIKey is ORFQJIROYKXTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-9-12(14)8-11(13(9)15)7-10-5-3-2-4-6-10/h2-6,11,15H,7-8H2,1H3.
What are the key properties of 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one?
4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one has a molecular weight of 202.25 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-hydroxy-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 127046601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).