4-butyl-5-oxooxolane-2-carboxylic acid

C9H14O4 — CID 3821872

IUPAC4-butyl-5-oxooxolane-2-carboxylic acid
SMILESCCCCC1CC(C(=O)O)OC1=O
InChIInChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)13-9(6)12/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyPJUHECHICQRJKW-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.19
Rot. Bonds4

About 4-butyl-5-oxooxolane-2-carboxylic acid

4-butyl-5-oxooxolane-2-carboxylic acid (PubChem CID 3821872) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-butyl-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name4-butyl-5-oxooxolane-2-carboxylic acid
PubChem CID3821872
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-butyl-5-oxooxolane-2-carboxylic acid
SMILESCCCCC1CC(C(=O)O)OC1=O
InChIInChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)13-9(6)12/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyPJUHECHICQRJKW-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-butyl-5-oxooxolane-2-carboxylic acid 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 4-butyl-5-oxooxolane-2-carboxylic acid?
The IUPAC name of 4-butyl-5-oxooxolane-2-carboxylic acid (CID 3821872) is 4-butyl-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for 4-butyl-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for 4-butyl-5-oxooxolane-2-carboxylic acid is CCCCC1CC(C(=O)O)OC1=O.
What is the InChIKey of 4-butyl-5-oxooxolane-2-carboxylic acid?
The InChIKey is PJUHECHICQRJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)13-9(6)12/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-butyl-5-oxooxolane-2-carboxylic acid?
4-butyl-5-oxooxolane-2-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 3821872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).