2-benzyl-2,5-dimethylfuran-3-one

C13H14O2 — CID 45096782

IUPAC2-benzyl-2,5-dimethylfuran-3-one
SMILESCC1=CC(=O)C(C)(Cc2ccccc2)O1
InChIInChI=1S/C13H14O2/c1-10-8-12(14)13(2,15-10)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyDQLVDWFPWLXCKO-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.49
Rot. Bonds2

About 2-benzyl-2,5-dimethylfuran-3-one

2-benzyl-2,5-dimethylfuran-3-one (PubChem CID 45096782) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-benzyl-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name2-benzyl-2,5-dimethylfuran-3-one
PubChem CID45096782
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-benzyl-2,5-dimethylfuran-3-one
SMILESCC1=CC(=O)C(C)(Cc2ccccc2)O1
InChIInChI=1S/C13H14O2/c1-10-8-12(14)13(2,15-10)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyDQLVDWFPWLXCKO-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2,5-dimethylfuran-3-one?
The IUPAC name of 2-benzyl-2,5-dimethylfuran-3-one (CID 45096782) is 2-benzyl-2,5-dimethylfuran-3-one.
What is the SMILES notation for 2-benzyl-2,5-dimethylfuran-3-one?
The canonical SMILES for 2-benzyl-2,5-dimethylfuran-3-one is CC1=CC(=O)C(C)(Cc2ccccc2)O1.
What is the InChIKey of 2-benzyl-2,5-dimethylfuran-3-one?
The InChIKey is DQLVDWFPWLXCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-10-8-12(14)13(2,15-10)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 2-benzyl-2,5-dimethylfuran-3-one?
2-benzyl-2,5-dimethylfuran-3-one has a molecular weight of 202.25 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2,5-dimethylfuran-3-one is sourced from PubChem (CID 45096782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).