3-octan-3-yloxolane-2,5-dione

C12H20O3 — CID 88547220

IUPAC3-octan-3-yloxolane-2,5-dione
SMILESCCCCCC(CC)C1CC(=O)OC1=O
InChIInChI=1S/C12H20O3/c1-3-5-6-7-9(4-2)10-8-11(13)15-12(10)14/h9-10H,3-8H2,1-2H3
InChIKeyDNWAPJZENOGPAD-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.68
Rot. Bonds6

About 3-octan-3-yloxolane-2,5-dione

3-octan-3-yloxolane-2,5-dione (PubChem CID 88547220) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-octan-3-yloxolane-2,5-dione.

Molecular Properties

Compound Name3-octan-3-yloxolane-2,5-dione
PubChem CID88547220
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-octan-3-yloxolane-2,5-dione
SMILESCCCCCC(CC)C1CC(=O)OC1=O
InChIInChI=1S/C12H20O3/c1-3-5-6-7-9(4-2)10-8-11(13)15-12(10)14/h9-10H,3-8H2,1-2H3
InChIKeyDNWAPJZENOGPAD-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-octan-3-yloxolane-2,5-dione 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-octan-3-yloxolane-2,5-dione?
The IUPAC name of 3-octan-3-yloxolane-2,5-dione (CID 88547220) is 3-octan-3-yloxolane-2,5-dione.
What is the SMILES notation for 3-octan-3-yloxolane-2,5-dione?
The canonical SMILES for 3-octan-3-yloxolane-2,5-dione is CCCCCC(CC)C1CC(=O)OC1=O.
What is the InChIKey of 3-octan-3-yloxolane-2,5-dione?
The InChIKey is DNWAPJZENOGPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-7-9(4-2)10-8-11(13)15-12(10)14/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-octan-3-yloxolane-2,5-dione?
3-octan-3-yloxolane-2,5-dione has a molecular weight of 212.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-3-yloxolane-2,5-dione is sourced from PubChem (CID 88547220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).