3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid

C35H52O5 — CID 88812959

IUPAC3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid
SMILESCC(C)(C)Cc1c(C(=O)O)cc(C(C)(C)C)c(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1C(C)(C)C
InChIInChI=1S/C35H52O5/c1-31(2,3)19-22-21(29(37)38)18-25(34(10,11)12)28(26(22)35(13,14)15)40-30(39)20-16-23(32(4,5)6)27(36)24(17-20)33(7,8)9/h16-18,36H,19H2,1-15H3,(H,37,38)
InChIKeyFZUDFCAWRKPAOK-UHFFFAOYSA-N
MW552.80 g/mol
LogP9.09
Rot. Bonds4

About 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid

3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid (PubChem CID 88812959) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid
PubChem CID88812959
Molecular FormulaC35H52O5
Molecular Weight552.80 g/mol
Exact Mass552.38
IUPAC Name3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid
SMILESCC(C)(C)Cc1c(C(=O)O)cc(C(C)(C)C)c(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1C(C)(C)C
InChIInChI=1S/C35H52O5/c1-31(2,3)19-22-21(29(37)38)18-25(34(10,11)12)28(26(22)35(13,14)15)40-30(39)20-16-23(32(4,5)6)27(36)24(17-20)33(7,8)9/h16-18,36H,19H2,1-15H3,(H,37,38)
InChIKeyFZUDFCAWRKPAOK-UHFFFAOYSA-N
XLogP9.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Atranorin
CID 68066
Lecanoric Acid
CID 99613
Evernic Acid
CID 10829
Cannabinor
CID 10174045
MS 3 (enzyme inhibitor)
CID 100450
Diffractaic Acid
CID 94870
Amorfrutin A
CID 17950432
Lifibrol
CID 57112
6H-Dibenzo(b,d)pyran-6-one, 3-(1,1-dimethylheptyl)-1,9-dihydroxy-
CID 9950486
2,4-Di-tert-butylphenyl 3',5'-di-tert-butyl-4'-hydroxybenzoate
CID 77897
Palmityl 3,5-di-tert-butyl-4-hydroxybenzoate
CID 94623
Cannabinolic acid
CID 3081990

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid?
The IUPAC name of 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid (CID 88812959) is 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid?
The canonical SMILES for 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid is CC(C)(C)Cc1c(C(=O)O)cc(C(C)(C)C)c(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid?
The InChIKey is FZUDFCAWRKPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O5/c1-31(2,3)19-22-21(29(37)38)18-25(34(10,11)12)28(26(22)35(13,14)15)40-30(39)20-16-23(32(4,5)6)27(36)24(17-20)33(7,8)9/h16-18,36H,19H2,1-15H3,(H,37,38).
What are the key properties of 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid?
3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid has a molecular weight of 552.80 g/mol, XLogP of 9.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2-(2,2-dimethylpropyl)benzoic acid is sourced from PubChem (CID 88812959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).