2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate

C36H44O6 — CID 21302043

IUPAC2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(COC(=O)c2ccc(C(C)(C)C)cc2)OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H44O6/c1-34(2,3)27-16-10-24(11-17-27)31(37)40-22-30(42-33(39)26-14-20-29(21-15-26)36(7,8)9)23-41-32(38)25-12-18-28(19-13-25)35(4,5)6/h10-21,30H,22-23H2,1-9H3
InChIKeyAPRKCMFYGWNFNB-UHFFFAOYSA-N
MW572.74 g/mol
LogP7.82
Rot. Bonds8

About 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate

2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate (PubChem CID 21302043) has the molecular formula C36H44O6 and a molecular weight of 572.74 g/mol. Its IUPAC name is 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
PubChem CID21302043
Molecular FormulaC36H44O6
Molecular Weight572.74 g/mol
Exact Mass572.31
IUPAC Name2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(COC(=O)c2ccc(C(C)(C)C)cc2)OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H44O6/c1-34(2,3)27-16-10-24(11-17-27)31(37)40-22-30(42-33(39)26-14-20-29(21-15-26)36(7,8)9)23-41-32(38)25-12-18-28(19-13-25)35(4,5)6/h10-21,30H,22-23H2,1-9H3
InChIKeyAPRKCMFYGWNFNB-UHFFFAOYSA-N
XLogP7.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 57.82
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

2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate
CID 130312983
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
CID 22286643
1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate
CID 71033951
[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate
CID 121293702
tridecyl 4-tert-butylbenzoate
CID 91724016
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate?
The IUPAC name of 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate (CID 21302043) is 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate.
What is the SMILES notation for 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate?
The canonical SMILES for 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(COC(=O)c2ccc(C(C)(C)C)cc2)OC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate?
The InChIKey is APRKCMFYGWNFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O6/c1-34(2,3)27-16-10-24(11-17-27)31(37)40-22-30(42-33(39)26-14-20-29(21-15-26)36(7,8)9)23-41-32(38)25-12-18-28(19-13-25)35(4,5)6/h10-21,30H,22-23H2,1-9H3.
What are the key properties of 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate?
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate has a molecular weight of 572.74 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate is sourced from PubChem (CID 21302043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).