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

C8H12O2 — CID 67177193

IUPAC4-(oxolan-3-yl)but-3-en-2-one
SMILESCC(=O)C=CC1CCOC1
InChIInChI=1S/C8H12O2/c1-7(9)2-3-8-4-5-10-6-8/h2-3,8H,4-6H2,1H3
InChIKeyREAALJBAWUEWMU-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.17
Rot. Bonds2

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

4-(oxolan-3-yl)but-3-en-2-one (PubChem CID 67177193) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-(oxolan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(oxolan-3-yl)but-3-en-2-one
PubChem CID67177193
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-(oxolan-3-yl)but-3-en-2-one
SMILESCC(=O)C=CC1CCOC1
InChIInChI=1S/C8H12O2/c1-7(9)2-3-8-4-5-10-6-8/h2-3,8H,4-6H2,1H3
InChIKeyREAALJBAWUEWMU-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-yl)but-3-en-2-one?
The IUPAC name of 4-(oxolan-3-yl)but-3-en-2-one (CID 67177193) is 4-(oxolan-3-yl)but-3-en-2-one.
What is the SMILES notation for 4-(oxolan-3-yl)but-3-en-2-one?
The canonical SMILES for 4-(oxolan-3-yl)but-3-en-2-one is CC(=O)C=CC1CCOC1.
What is the InChIKey of 4-(oxolan-3-yl)but-3-en-2-one?
The InChIKey is REAALJBAWUEWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(9)2-3-8-4-5-10-6-8/h2-3,8H,4-6H2,1H3.
What are the key properties of 4-(oxolan-3-yl)but-3-en-2-one?
4-(oxolan-3-yl)but-3-en-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-yl)but-3-en-2-one is sourced from PubChem (CID 67177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).