3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one

C15H16O3 — CID 54102452

IUPAC3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one
SMILESCC(=O)C1=C(c2ccc(C)cc2)C(C)(C)OC1=O
InChIInChI=1S/C15H16O3/c1-9-5-7-11(8-6-9)13-12(10(2)16)14(17)18-15(13,3)4/h5-8H,1-4H3
InChIKeyNBLOJIMZZPPMOU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.67
Rot. Bonds2

About 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one

3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one (PubChem CID 54102452) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one
PubChem CID54102452
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one
SMILESCC(=O)C1=C(c2ccc(C)cc2)C(C)(C)OC1=O
InChIInChI=1S/C15H16O3/c1-9-5-7-11(8-6-9)13-12(10(2)16)14(17)18-15(13,3)4/h5-8H,1-4H3
InChIKeyNBLOJIMZZPPMOU-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one?
The IUPAC name of 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one (CID 54102452) is 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one.
What is the SMILES notation for 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one?
The canonical SMILES for 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one is CC(=O)C1=C(c2ccc(C)cc2)C(C)(C)OC1=O.
What is the InChIKey of 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one?
The InChIKey is NBLOJIMZZPPMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-9-5-7-11(8-6-9)13-12(10(2)16)14(17)18-15(13,3)4/h5-8H,1-4H3.
What are the key properties of 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one?
3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 54102452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).