[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate

C22H26O4 — CID 141233297

IUPAC[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
SMILESCC(C)CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-17(2)14-22(3,15-25-20(23)18-10-6-4-7-11-18)16-26-21(24)19-12-8-5-9-13-19/h4-13,17H,14-16H2,1-3H3
InChIKeyVMTPNCNJFFEHLB-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.75
Rot. Bonds8

About [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate

[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate (PubChem CID 141233297) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate.

Molecular Properties

Compound Name[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
PubChem CID141233297
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
SMILESCC(C)CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-17(2)14-22(3,15-25-20(23)18-10-6-4-7-11-18)16-26-21(24)19-12-8-5-9-13-19/h4-13,17H,14-16H2,1-3H3
InChIKeyVMTPNCNJFFEHLB-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,4-trimethylpentyl benzoate
CID 146500869
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
2,2,2-trihydroxyethyl benzoate
CID 150026963
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate
CID 19985357
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547

Frequently Asked Questions

What is the IUPAC name of [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate?
The IUPAC name of [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate (CID 141233297) is [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate.
What is the SMILES notation for [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate?
The canonical SMILES for [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate is CC(C)CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate?
The InChIKey is VMTPNCNJFFEHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-17(2)14-22(3,15-25-20(23)18-10-6-4-7-11-18)16-26-21(24)19-12-8-5-9-13-19/h4-13,17H,14-16H2,1-3H3.
What are the key properties of [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate?
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate has a molecular weight of 354.45 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate is sourced from PubChem (CID 141233297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).