3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid

C30H42O5 — CID 175546183

IUPAC3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
SMILESCC(C)(C)c1cc(C(=O)Oc2c(C(=O)O)cc(C(C)(C)C)cc2C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42O5/c1-27(2,3)17-13-19(23(31)21(15-17)29(7,8)9)26(34)35-24-20(25(32)33)14-18(28(4,5)6)16-22(24)30(10,11)12/h13-16,31H,1-12H3,(H,32,33)
InChIKeyPEIZCBQBVHIERH-UHFFFAOYSA-N
MW482.66 g/mol
LogP7.50
Rot. Bonds3

About 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid

3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid (PubChem CID 175546183) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
PubChem CID175546183
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
SMILESCC(C)(C)c1cc(C(=O)Oc2c(C(=O)O)cc(C(C)(C)C)cc2C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42O5/c1-27(2,3)17-13-19(23(31)21(15-17)29(7,8)9)26(34)35-24-20(25(32)33)14-18(28(4,5)6)16-22(24)30(10,11)12/h13-16,31H,1-12H3,(H,32,33)
InChIKeyPEIZCBQBVHIERH-UHFFFAOYSA-N
XLogP7.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 57.50
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

2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid
CID 56975480
[2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxycarbonyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenyl] 3,5-ditert-butyl-2-hydroxybenzoate
CID 87977304
3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium
CID 174960919
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
5-tert-butyl-2-dimethylsilyloxybenzene-1,3-dicarboxylic acid
CID 173284211
5-tert-butyl-3-hydroxy-2-methoxybenzoic acid
CID 117321870
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 56614742
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid?
The IUPAC name of 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid (CID 175546183) is 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid?
The canonical SMILES for 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid is CC(C)(C)c1cc(C(=O)Oc2c(C(=O)O)cc(C(C)(C)C)cc2C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid?
The InChIKey is PEIZCBQBVHIERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O5/c1-27(2,3)17-13-19(23(31)21(15-17)29(7,8)9)26(34)35-24-20(25(32)33)14-18(28(4,5)6)16-22(24)30(10,11)12/h13-16,31H,1-12H3,(H,32,33).
What are the key properties of 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid?
3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid has a molecular weight of 482.66 g/mol, XLogP of 7.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 175546183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).