[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate

C24H30O5 — CID 70828948

IUPAC[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
SMILESCCC(CO)(COC(=O)c1ccccc1)COC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30O5/c1-5-24(15-25,16-28-21(26)18-9-7-6-8-10-18)17-29-22(27)19-11-13-20(14-12-19)23(2,3)4/h6-14,25H,5,15-17H2,1-4H3
InChIKeyGWUBCUKLMBDQCQ-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.39
Rot. Bonds8

About [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate

[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate (PubChem CID 70828948) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
PubChem CID70828948
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
SMILESCCC(CO)(COC(=O)c1ccccc1)COC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30O5/c1-5-24(15-25,16-28-21(26)18-9-7-6-8-10-18)17-29-22(27)19-11-13-20(14-12-19)23(2,3)4/h6-14,25H,5,15-17H2,1-4H3
InChIKeyGWUBCUKLMBDQCQ-UHFFFAOYSA-N
XLogP4.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate
CID 166055653
phenylsulfanylmethyl 4-tert-butylbenzoate
CID 102098413
[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate
CID 24865317
2,2,2-trihydroxyethyl benzoate
CID 150026963
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042

Frequently Asked Questions

What is the IUPAC name of [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate (CID 70828948) is [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate is CCC(CO)(COC(=O)c1ccccc1)COC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate?
The InChIKey is GWUBCUKLMBDQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-5-24(15-25,16-28-21(26)18-9-7-6-8-10-18)17-29-22(27)19-11-13-20(14-12-19)23(2,3)4/h6-14,25H,5,15-17H2,1-4H3.
What are the key properties of [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate?
[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate has a molecular weight of 398.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate is sourced from PubChem (CID 70828948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).