(3E)-3-(4-oxopentylidene)oxolan-2-one

C9H12O3 — CID 11275231

IUPAC(3E)-3-(4-oxopentylidene)oxolan-2-one
SMILESCC(=O)CC/C=C1\CCOC1=O
InChIInChI=1S/C9H12O3/c1-7(10)3-2-4-8-5-6-12-9(8)11/h4H,2-3,5-6H2,1H3/b8-4+
InChIKeyOFOQNFCNLBNMQL-XBXARRHUSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds3

About (3E)-3-(4-oxopentylidene)oxolan-2-one

(3E)-3-(4-oxopentylidene)oxolan-2-one (PubChem CID 11275231) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3E)-3-(4-oxopentylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(4-oxopentylidene)oxolan-2-one
PubChem CID11275231
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3E)-3-(4-oxopentylidene)oxolan-2-one
SMILESCC(=O)CC/C=C1\CCOC1=O
InChIInChI=1S/C9H12O3/c1-7(10)3-2-4-8-5-6-12-9(8)11/h4H,2-3,5-6H2,1H3/b8-4+
InChIKeyOFOQNFCNLBNMQL-XBXARRHUSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-3-(4-oxopentylidene)oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(4-oxopentylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(4-oxopentylidene)oxolan-2-one (CID 11275231) is (3E)-3-(4-oxopentylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(4-oxopentylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(4-oxopentylidene)oxolan-2-one is CC(=O)CC/C=C1\CCOC1=O.
What is the InChIKey of (3E)-3-(4-oxopentylidene)oxolan-2-one?
The InChIKey is OFOQNFCNLBNMQL-XBXARRHUSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(10)3-2-4-8-5-6-12-9(8)11/h4H,2-3,5-6H2,1H3/b8-4+.
What are the key properties of (3E)-3-(4-oxopentylidene)oxolan-2-one?
(3E)-3-(4-oxopentylidene)oxolan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(4-oxopentylidene)oxolan-2-one is sourced from PubChem (CID 11275231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).