[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate

C33H28O8 — CID 20167

IUPAC[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate
SMILESO=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyMINJAOUGXYRTEI-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.40
Rot. Bonds12

About [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate

[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate (PubChem CID 20167) has the molecular formula C33H28O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate
PubChem CID20167
Molecular FormulaC33H28O8
Molecular Weight552.58 g/mol
Exact Mass552.18
IUPAC Name[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate
SMILESO=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyMINJAOUGXYRTEI-UHFFFAOYSA-N
XLogP5.40
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Benzoate
CID 2345
Phenethyl Benzoate
CID 7194
Di-O-benzoyldiethylene glycol
CID 8437
Glyceryl tribenzoate
CID 61156
Propylene glycol dibenzoate
CID 517637
Cinnamyl benzoate
CID 5705112
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Geranyl benzoate
CID 5353011
Benzoic anhydride
CID 7167
Neopentyl glycol dibenzoate
CID 20169
Triethylene glycol dibenzoate
CID 67123
Trimethylpentanediyl dibenzoate
CID 107080

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate?
The IUPAC name of [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate (CID 20167) is [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate?
The canonical SMILES for [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate is O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate?
The InChIKey is MINJAOUGXYRTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2.
What are the key properties of [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate?
[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate has a molecular weight of 552.58 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate is sourced from PubChem (CID 20167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).