3-cyclopentyl-4-oxooxane-3-carboxylic acid

C11H16O4 — CID 106470045

IUPAC3-cyclopentyl-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(C2CCCC2)COCCC1=O
InChIInChI=1S/C11H16O4/c12-9-5-6-15-7-11(9,10(13)14)8-3-1-2-4-8/h8H,1-7H2,(H,13,14)
InChIKeySLHOOFIKPJJLQE-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.24
Rot. Bonds2

About 3-cyclopentyl-4-oxooxane-3-carboxylic acid

3-cyclopentyl-4-oxooxane-3-carboxylic acid (PubChem CID 106470045) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-cyclopentyl-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentyl-4-oxooxane-3-carboxylic acid
PubChem CID106470045
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-cyclopentyl-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(C2CCCC2)COCCC1=O
InChIInChI=1S/C11H16O4/c12-9-5-6-15-7-11(9,10(13)14)8-3-1-2-4-8/h8H,1-7H2,(H,13,14)
InChIKeySLHOOFIKPJJLQE-UHFFFAOYSA-N
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-cyclopentyl-4-oxooxane-3-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 3-cyclopentyl-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-cyclopentyl-4-oxooxane-3-carboxylic acid (CID 106470045) is 3-cyclopentyl-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-cyclopentyl-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-cyclopentyl-4-oxooxane-3-carboxylic acid is O=C(O)C1(C2CCCC2)COCCC1=O.
What is the InChIKey of 3-cyclopentyl-4-oxooxane-3-carboxylic acid?
The InChIKey is SLHOOFIKPJJLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c12-9-5-6-15-7-11(9,10(13)14)8-3-1-2-4-8/h8H,1-7H2,(H,13,14).
What are the key properties of 3-cyclopentyl-4-oxooxane-3-carboxylic acid?
3-cyclopentyl-4-oxooxane-3-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).