1-(5-methyloxolan-3-yl)but-3-en-1-one

C9H14O2 — CID 114964274

IUPAC1-(5-methyloxolan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1COC(C)C1
InChIInChI=1S/C9H14O2/c1-3-4-9(10)8-5-7(2)11-6-8/h3,7-8H,1,4-6H2,2H3
InChIKeyBGYPQSJHAQQMGT-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds3

About 1-(5-methyloxolan-3-yl)but-3-en-1-one

1-(5-methyloxolan-3-yl)but-3-en-1-one (PubChem CID 114964274) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(5-methyloxolan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(5-methyloxolan-3-yl)but-3-en-1-one
PubChem CID114964274
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(5-methyloxolan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1COC(C)C1
InChIInChI=1S/C9H14O2/c1-3-4-9(10)8-5-7(2)11-6-8/h3,7-8H,1,4-6H2,2H3
InChIKeyBGYPQSJHAQQMGT-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-methyloxolan-3-yl)but-3-en-1-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 1-(5-methyloxolan-3-yl)but-3-en-1-one?
The IUPAC name of 1-(5-methyloxolan-3-yl)but-3-en-1-one (CID 114964274) is 1-(5-methyloxolan-3-yl)but-3-en-1-one.
What is the SMILES notation for 1-(5-methyloxolan-3-yl)but-3-en-1-one?
The canonical SMILES for 1-(5-methyloxolan-3-yl)but-3-en-1-one is C=CCC(=O)C1COC(C)C1.
What is the InChIKey of 1-(5-methyloxolan-3-yl)but-3-en-1-one?
The InChIKey is BGYPQSJHAQQMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-9(10)8-5-7(2)11-6-8/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 1-(5-methyloxolan-3-yl)but-3-en-1-one?
1-(5-methyloxolan-3-yl)but-3-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyloxolan-3-yl)but-3-en-1-one is sourced from PubChem (CID 114964274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).