3-acetyl-4-benzylideneoxolan-2-one

C13H12O3 — CID 57289748

IUPAC3-acetyl-4-benzylideneoxolan-2-one
SMILESCC(=O)C1C(=O)OCC1=Cc1ccccc1
InChIInChI=1S/C13H12O3/c1-9(14)12-11(8-16-13(12)15)7-10-5-3-2-4-6-10/h2-7,12H,8H2,1H3
InChIKeyJAYGPDPGMUHKCL-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.83
Rot. Bonds2

About 3-acetyl-4-benzylideneoxolan-2-one

3-acetyl-4-benzylideneoxolan-2-one (PubChem CID 57289748) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-acetyl-4-benzylideneoxolan-2-one.

Molecular Properties

Compound Name3-acetyl-4-benzylideneoxolan-2-one
PubChem CID57289748
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name3-acetyl-4-benzylideneoxolan-2-one
SMILESCC(=O)C1C(=O)OCC1=Cc1ccccc1
InChIInChI=1S/C13H12O3/c1-9(14)12-11(8-16-13(12)15)7-10-5-3-2-4-6-10/h2-7,12H,8H2,1H3
InChIKeyJAYGPDPGMUHKCL-UHFFFAOYSA-N
XLogP1.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-benzylideneoxolan-2-one?
The IUPAC name of 3-acetyl-4-benzylideneoxolan-2-one (CID 57289748) is 3-acetyl-4-benzylideneoxolan-2-one.
What is the SMILES notation for 3-acetyl-4-benzylideneoxolan-2-one?
The canonical SMILES for 3-acetyl-4-benzylideneoxolan-2-one is CC(=O)C1C(=O)OCC1=Cc1ccccc1.
What is the InChIKey of 3-acetyl-4-benzylideneoxolan-2-one?
The InChIKey is JAYGPDPGMUHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-9(14)12-11(8-16-13(12)15)7-10-5-3-2-4-6-10/h2-7,12H,8H2,1H3.
What are the key properties of 3-acetyl-4-benzylideneoxolan-2-one?
3-acetyl-4-benzylideneoxolan-2-one has a molecular weight of 216.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-benzylideneoxolan-2-one is sourced from PubChem (CID 57289748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).