6-butyl-2-oxooxane-3-carboxylic acid

C10H16O4 — CID 131751116

IUPAC6-butyl-2-oxooxane-3-carboxylic acid
SMILESCCCCC1CCC(C(=O)O)C(=O)O1
InChIInChI=1S/C10H16O4/c1-2-3-4-7-5-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyAVHURGYCHVYRHG-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.58
Rot. Bonds4

About 6-butyl-2-oxooxane-3-carboxylic acid

6-butyl-2-oxooxane-3-carboxylic acid (PubChem CID 131751116) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 6-butyl-2-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name6-butyl-2-oxooxane-3-carboxylic acid
PubChem CID131751116
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name6-butyl-2-oxooxane-3-carboxylic acid
SMILESCCCCC1CCC(C(=O)O)C(=O)O1
InChIInChI=1S/C10H16O4/c1-2-3-4-7-5-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyAVHURGYCHVYRHG-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-butyl-2-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 6-butyl-2-oxooxane-3-carboxylic acid?
The IUPAC name of 6-butyl-2-oxooxane-3-carboxylic acid (CID 131751116) is 6-butyl-2-oxooxane-3-carboxylic acid.
What is the SMILES notation for 6-butyl-2-oxooxane-3-carboxylic acid?
The canonical SMILES for 6-butyl-2-oxooxane-3-carboxylic acid is CCCCC1CCC(C(=O)O)C(=O)O1.
What is the InChIKey of 6-butyl-2-oxooxane-3-carboxylic acid?
The InChIKey is AVHURGYCHVYRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-3-4-7-5-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 6-butyl-2-oxooxane-3-carboxylic acid?
6-butyl-2-oxooxane-3-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-oxooxane-3-carboxylic acid is sourced from PubChem (CID 131751116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).