[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate

C35H32O6 — CID 155301055

IUPAC[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
SMILESCCCC(C)(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)COC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H32O6/c1-3-22-35(2,23-40-33(38)29-18-14-27(15-19-29)31(36)25-10-6-4-7-11-25)24-41-34(39)30-20-16-28(17-21-30)32(37)26-12-8-5-9-13-26/h4-21H,3,22-24H2,1-2H3
InChIKeyGTCIZWWJVLFBMN-UHFFFAOYSA-N
MW548.64 g/mol
LogP6.97
Rot. Bonds12

About [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate

[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate (PubChem CID 155301055) has the molecular formula C35H32O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
PubChem CID155301055
Molecular FormulaC35H32O6
Molecular Weight548.64 g/mol
Exact Mass548.22
IUPAC Name[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
SMILESCCCC(C)(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)COC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H32O6/c1-3-22-35(2,23-40-33(38)29-18-14-27(15-19-29)31(36)25-10-6-4-7-11-25)24-41-34(39)30-20-16-28(17-21-30)32(37)26-12-8-5-9-13-26/h4-21H,3,22-24H2,1-2H3
InChIKeyGTCIZWWJVLFBMN-UHFFFAOYSA-N
XLogP6.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol
CID 159105725
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
2,2,2-trihydroxyethyl benzoate
CID 150026963
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881

Frequently Asked Questions

What is the IUPAC name of [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate?
The IUPAC name of [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate (CID 155301055) is [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate.
What is the SMILES notation for [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate?
The canonical SMILES for [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate is CCCC(C)(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)COC(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate?
The InChIKey is GTCIZWWJVLFBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O6/c1-3-22-35(2,23-40-33(38)29-18-14-27(15-19-29)31(36)25-10-6-4-7-11-25)24-41-34(39)30-20-16-28(17-21-30)32(37)26-12-8-5-9-13-26/h4-21H,3,22-24H2,1-2H3.
What are the key properties of [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate?
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate has a molecular weight of 548.64 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate is sourced from PubChem (CID 155301055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).