[2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate

C37H70O6 — CID 168857898

IUPAC[2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCC(CCCCOC1CCCCO1)COC(=O)CCCCC
InChIInChI=1S/C37H70O6/c1-4-7-10-12-14-17-23-33(24-18-15-13-11-8-5-2)30-36(39)43-32-34(31-42-35(38)26-16-9-6-3)25-19-21-28-40-37-27-20-22-29-41-37/h33-34,37H,4-32H2,1-3H3
InChIKeyURXMSEBYBMDTNL-UHFFFAOYSA-N
MW610.96 g/mol
LogP10.49
Rot. Bonds30

About [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate

[2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate (PubChem CID 168857898) has the molecular formula C37H70O6 and a molecular weight of 610.96 g/mol. Its IUPAC name is [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate.

Molecular Properties

Compound Name[2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate
PubChem CID168857898
Molecular FormulaC37H70O6
Molecular Weight610.96 g/mol
Exact Mass610.52
IUPAC Name[2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCC(CCCCOC1CCCCO1)COC(=O)CCCCC
InChIInChI=1S/C37H70O6/c1-4-7-10-12-14-17-23-33(24-18-15-13-11-8-5-2)30-36(39)43-32-34(31-42-35(38)26-16-9-6-3)25-19-21-28-40-37-27-20-22-29-41-37/h33-34,37H,4-32H2,1-3H3
InChIKeyURXMSEBYBMDTNL-UHFFFAOYSA-N
XLogP10.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.96
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate 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-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate?
The IUPAC name of [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate (CID 168857898) is [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate.
What is the SMILES notation for [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate?
The canonical SMILES for [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate is CCCCCCCCC(CCCCCCCC)CC(=O)OCC(CCCCOC1CCCCO1)COC(=O)CCCCC.
What is the InChIKey of [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate?
The InChIKey is URXMSEBYBMDTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O6/c1-4-7-10-12-14-17-23-33(24-18-15-13-11-8-5-2)30-36(39)43-32-34(31-42-35(38)26-16-9-6-3)25-19-21-28-40-37-27-20-22-29-41-37/h33-34,37H,4-32H2,1-3H3.
What are the key properties of [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate?
[2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate has a molecular weight of 610.96 g/mol, XLogP of 10.49, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexanoyloxymethyl)-6-(oxan-2-yloxy)hexyl] 3-octylundecanoate is sourced from PubChem (CID 168857898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).