[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate

C28H28O6 — CID 21302031

IUPAC[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
SMILESCC(C)C(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C28H28O6/c1-21(2)28(18-32-25(29)22-12-6-3-7-13-22,19-33-26(30)23-14-8-4-9-15-23)20-34-27(31)24-16-10-5-11-17-24/h3-17,21H,18-20H2,1-2H3
InChIKeyVFKCLOBZSPZQPI-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.20
Rot. Bonds10

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

[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate (PubChem CID 21302031) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate.

Molecular Properties

Compound Name[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
PubChem CID21302031
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
SMILESCC(C)C(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C28H28O6/c1-21(2)28(18-32-25(29)22-12-6-3-7-13-22,19-33-26(30)23-14-8-4-9-15-23)20-34-27(31)24-16-10-5-11-17-24/h3-17,21H,18-20H2,1-2H3
InChIKeyVFKCLOBZSPZQPI-UHFFFAOYSA-N
XLogP5.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
2,2,4-trimethylpentyl benzoate
CID 146500869
(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate
CID 66778430
2,2,2-trihydroxyethyl benzoate
CID 150026963
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
CID 132942247

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate?
The IUPAC name of [2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate (CID 21302031) is [2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate.
What is the SMILES notation for [2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate?
The canonical SMILES for [2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate is CC(C)C(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of [2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate?
The InChIKey is VFKCLOBZSPZQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6/c1-21(2)28(18-32-25(29)22-12-6-3-7-13-22,19-33-26(30)23-14-8-4-9-15-23)20-34-27(31)24-16-10-5-11-17-24/h3-17,21H,18-20H2,1-2H3.
What are the key properties of [2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate?
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate has a molecular weight of 460.53 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate is sourced from PubChem (CID 21302031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).