3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one

C9H12O3 — CID 59148752

IUPAC3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one
SMILESC=C(C)C(=O)CC1CCOC1=O
InChIInChI=1S/C9H12O3/c1-6(2)8(10)5-7-3-4-12-9(7)11/h7H,1,3-5H2,2H3
InChIKeyCYJLPNCXNRUHNN-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds3

About 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one

3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one (PubChem CID 59148752) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one.

Molecular Properties

Compound Name3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one
PubChem CID59148752
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one
SMILESC=C(C)C(=O)CC1CCOC1=O
InChIInChI=1S/C9H12O3/c1-6(2)8(10)5-7-3-4-12-9(7)11/h7H,1,3-5H2,2H3
InChIKeyCYJLPNCXNRUHNN-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-methyl-2-oxobut-3-enyl)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 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one?
The IUPAC name of 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one (CID 59148752) is 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one.
What is the SMILES notation for 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one?
The canonical SMILES for 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one is C=C(C)C(=O)CC1CCOC1=O.
What is the InChIKey of 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one?
The InChIKey is CYJLPNCXNRUHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)8(10)5-7-3-4-12-9(7)11/h7H,1,3-5H2,2H3.
What are the key properties of 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one?
3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one is sourced from PubChem (CID 59148752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).