3-methyl-4-phenylcyclopent-3-en-1-one

C12H12O — CID 58657939

IUPAC3-methyl-4-phenylcyclopent-3-en-1-one
SMILESCC1=C(c2ccccc2)CC(=O)C1
InChIInChI=1S/C12H12O/c1-9-7-11(13)8-12(9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyAFYWAEPPEBZRRC-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.82
Rot. Bonds1

About 3-methyl-4-phenylcyclopent-3-en-1-one

3-methyl-4-phenylcyclopent-3-en-1-one (PubChem CID 58657939) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-methyl-4-phenylcyclopent-3-en-1-one.

Molecular Properties

Compound Name3-methyl-4-phenylcyclopent-3-en-1-one
PubChem CID58657939
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name3-methyl-4-phenylcyclopent-3-en-1-one
SMILESCC1=C(c2ccccc2)CC(=O)C1
InChIInChI=1S/C12H12O/c1-9-7-11(13)8-12(9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyAFYWAEPPEBZRRC-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenylcyclopent-3-en-1-one?
The IUPAC name of 3-methyl-4-phenylcyclopent-3-en-1-one (CID 58657939) is 3-methyl-4-phenylcyclopent-3-en-1-one.
What is the SMILES notation for 3-methyl-4-phenylcyclopent-3-en-1-one?
The canonical SMILES for 3-methyl-4-phenylcyclopent-3-en-1-one is CC1=C(c2ccccc2)CC(=O)C1.
What is the InChIKey of 3-methyl-4-phenylcyclopent-3-en-1-one?
The InChIKey is AFYWAEPPEBZRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-9-7-11(13)8-12(9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 3-methyl-4-phenylcyclopent-3-en-1-one?
3-methyl-4-phenylcyclopent-3-en-1-one has a molecular weight of 172.23 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenylcyclopent-3-en-1-one is sourced from PubChem (CID 58657939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).