(5E)-5-benzylidene-4-methylcyclopent-2-en-1-one

C13H12O — CID 58807382

IUPAC(5E)-5-benzylidene-4-methylcyclopent-2-en-1-one
SMILESCC1C=CC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C13H12O/c1-10-7-8-13(14)12(10)9-11-5-3-2-4-6-11/h2-10H,1H3/b12-9+
InChIKeySHTCKVGIZGDTDH-FMIVXFBMSA-N
MW184.24 g/mol
LogP2.85
Rot. Bonds1

About (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one

(5E)-5-benzylidene-4-methylcyclopent-2-en-1-one (PubChem CID 58807382) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-4-methylcyclopent-2-en-1-one
PubChem CID58807382
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name(5E)-5-benzylidene-4-methylcyclopent-2-en-1-one
SMILESCC1C=CC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C13H12O/c1-10-7-8-13(14)12(10)9-11-5-3-2-4-6-11/h2-10H,1H3/b12-9+
InChIKeySHTCKVGIZGDTDH-FMIVXFBMSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one?
The IUPAC name of (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one (CID 58807382) is (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one.
What is the SMILES notation for (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one?
The canonical SMILES for (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one is CC1C=CC(=O)/C1=C/c1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one?
The InChIKey is SHTCKVGIZGDTDH-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H12O/c1-10-7-8-13(14)12(10)9-11-5-3-2-4-6-11/h2-10H,1H3/b12-9+.
What are the key properties of (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one?
(5E)-5-benzylidene-4-methylcyclopent-2-en-1-one has a molecular weight of 184.24 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-4-methylcyclopent-2-en-1-one is sourced from PubChem (CID 58807382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).