(E)-4-(oxolan-2-yl)but-3-en-2-one

C8H12O2 — CID 13025849

IUPAC(E)-4-(oxolan-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCCO1
InChIInChI=1S/C8H12O2/c1-7(9)4-5-8-3-2-6-10-8/h4-5,8H,2-3,6H2,1H3/b5-4+
InChIKeyPEBQAMLTBLBOLV-SNAWJCMRSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds2

About (E)-4-(oxolan-2-yl)but-3-en-2-one

(E)-4-(oxolan-2-yl)but-3-en-2-one (PubChem CID 13025849) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (E)-4-(oxolan-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(oxolan-2-yl)but-3-en-2-one
PubChem CID13025849
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(E)-4-(oxolan-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCCO1
InChIInChI=1S/C8H12O2/c1-7(9)4-5-8-3-2-6-10-8/h4-5,8H,2-3,6H2,1H3/b5-4+
InChIKeyPEBQAMLTBLBOLV-SNAWJCMRSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(oxolan-2-yl)but-3-en-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 (E)-4-(oxolan-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(oxolan-2-yl)but-3-en-2-one (CID 13025849) is (E)-4-(oxolan-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(oxolan-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(oxolan-2-yl)but-3-en-2-one is CC(=O)/C=C/C1CCCO1.
What is the InChIKey of (E)-4-(oxolan-2-yl)but-3-en-2-one?
The InChIKey is PEBQAMLTBLBOLV-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(9)4-5-8-3-2-6-10-8/h4-5,8H,2-3,6H2,1H3/b5-4+.
What are the key properties of (E)-4-(oxolan-2-yl)but-3-en-2-one?
(E)-4-(oxolan-2-yl)but-3-en-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(oxolan-2-yl)but-3-en-2-one is sourced from PubChem (CID 13025849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).