[3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate

C26H24O6 — CID 20168

IUPAC[3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate
SMILESCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C26H24O6/c1-26(17-30-23(27)20-11-5-2-6-12-20,18-31-24(28)21-13-7-3-8-14-21)19-32-25(29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3
InChIKeyPJLLCGNQPWXWGL-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.56
Rot. Bonds9

About [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate

[3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate (PubChem CID 20168) has the molecular formula C26H24O6 and a molecular weight of 432.47 g/mol. Its IUPAC name is [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate
PubChem CID20168
Molecular FormulaC26H24O6
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name[3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate
SMILESCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C26H24O6/c1-26(17-30-23(27)20-11-5-2-6-12-20,18-31-24(28)21-13-7-3-8-14-21)19-32-25(29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3
InChIKeyPJLLCGNQPWXWGL-UHFFFAOYSA-N
XLogP4.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate 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-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate?
The IUPAC name of [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate (CID 20168) is [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate?
The canonical SMILES for [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate is CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate?
The InChIKey is PJLLCGNQPWXWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O6/c1-26(17-30-23(27)20-11-5-2-6-12-20,18-31-24(28)21-13-7-3-8-14-21)19-32-25(29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3.
What are the key properties of [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate?
[3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate has a molecular weight of 432.47 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate is sourced from PubChem (CID 20168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).