6-undecyloxane-2,3-dione

C16H28O3 — CID 90743171

IUPAC6-undecyloxane-2,3-dione
SMILESCCCCCCCCCCCC1CCC(=O)C(=O)O1
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-15(17)16(18)19-14/h14H,2-13H2,1H3
InChIKeyBZOBSYZZJOQUEA-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.18
Rot. Bonds10

About 6-undecyloxane-2,3-dione

6-undecyloxane-2,3-dione (PubChem CID 90743171) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 6-undecyloxane-2,3-dione.

Molecular Properties

Compound Name6-undecyloxane-2,3-dione
PubChem CID90743171
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name6-undecyloxane-2,3-dione
SMILESCCCCCCCCCCCC1CCC(=O)C(=O)O1
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-15(17)16(18)19-14/h14H,2-13H2,1H3
InChIKeyBZOBSYZZJOQUEA-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-undecyloxane-2,3-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 6-undecyloxane-2,3-dione?
The IUPAC name of 6-undecyloxane-2,3-dione (CID 90743171) is 6-undecyloxane-2,3-dione.
What is the SMILES notation for 6-undecyloxane-2,3-dione?
The canonical SMILES for 6-undecyloxane-2,3-dione is CCCCCCCCCCCC1CCC(=O)C(=O)O1.
What is the InChIKey of 6-undecyloxane-2,3-dione?
The InChIKey is BZOBSYZZJOQUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-15(17)16(18)19-14/h14H,2-13H2,1H3.
What are the key properties of 6-undecyloxane-2,3-dione?
6-undecyloxane-2,3-dione has a molecular weight of 268.40 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-undecyloxane-2,3-dione is sourced from PubChem (CID 90743171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).