2-O-(2-ethylhexyl) 1-O-hexyl oxalate

C16H30O4 — CID 6420725

IUPAC2-O-(2-ethylhexyl) 1-O-hexyl oxalate
SMILESCCCCCCOC(=O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C16H30O4/c1-4-7-9-10-12-19-15(17)16(18)20-13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3
InChIKeyFWDWHMLXCGLZII-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.87
Rot. Bonds11

About 2-O-(2-ethylhexyl) 1-O-hexyl oxalate

2-O-(2-ethylhexyl) 1-O-hexyl oxalate (PubChem CID 6420725) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2-O-(2-ethylhexyl) 1-O-hexyl oxalate.

Molecular Properties

Compound Name2-O-(2-ethylhexyl) 1-O-hexyl oxalate
PubChem CID6420725
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2-O-(2-ethylhexyl) 1-O-hexyl oxalate
SMILESCCCCCCOC(=O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C16H30O4/c1-4-7-9-10-12-19-15(17)16(18)20-13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3
InChIKeyFWDWHMLXCGLZII-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-(2-ethylhexyl) 1-O-hexyl oxalate 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 2-O-(2-ethylhexyl) 1-O-hexyl oxalate?
The IUPAC name of 2-O-(2-ethylhexyl) 1-O-hexyl oxalate (CID 6420725) is 2-O-(2-ethylhexyl) 1-O-hexyl oxalate.
What is the SMILES notation for 2-O-(2-ethylhexyl) 1-O-hexyl oxalate?
The canonical SMILES for 2-O-(2-ethylhexyl) 1-O-hexyl oxalate is CCCCCCOC(=O)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-O-(2-ethylhexyl) 1-O-hexyl oxalate?
The InChIKey is FWDWHMLXCGLZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-7-9-10-12-19-15(17)16(18)20-13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3.
What are the key properties of 2-O-(2-ethylhexyl) 1-O-hexyl oxalate?
2-O-(2-ethylhexyl) 1-O-hexyl oxalate has a molecular weight of 286.41 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-ethylhexyl) 1-O-hexyl oxalate is sourced from PubChem (CID 6420725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).