2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate

C15H26O4 — CID 6421695

IUPAC2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate
SMILESCC(C)CCCOC(=O)C(=O)OCC1CCCCC1
InChIInChI=1S/C15H26O4/c1-12(2)7-6-10-18-14(16)15(17)19-11-13-8-4-3-5-9-13/h12-13H,3-11H2,1-2H3
InChIKeyUSPGRRHSNKQWMH-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds6

About 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate

2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate (PubChem CID 6421695) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate.

Molecular Properties

Compound Name2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate
PubChem CID6421695
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate
SMILESCC(C)CCCOC(=O)C(=O)OCC1CCCCC1
InChIInChI=1S/C15H26O4/c1-12(2)7-6-10-18-14(16)15(17)19-11-13-8-4-3-5-9-13/h12-13H,3-11H2,1-2H3
InChIKeyUSPGRRHSNKQWMH-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
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-(cyclohexylmethyl) 1-O-(4-methylpentyl) 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-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate?
The IUPAC name of 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate (CID 6421695) is 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate.
What is the SMILES notation for 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate?
The canonical SMILES for 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate is CC(C)CCCOC(=O)C(=O)OCC1CCCCC1.
What is the InChIKey of 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate?
The InChIKey is USPGRRHSNKQWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-12(2)7-6-10-18-14(16)15(17)19-11-13-8-4-3-5-9-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate?
2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate has a molecular weight of 270.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) oxalate is sourced from PubChem (CID 6421695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).