3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid

C29H42O3 — CID 87633627

IUPAC3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(-c2c(C(C)(C)C)cc(C(=O)O)c(O)c2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C29H42O3/c1-26(2,3)17-13-14-18(20(15-17)27(4,5)6)22-21(28(7,8)9)16-19(25(31)32)24(30)23(22)29(10,11)12/h13-16,30H,1-12H3,(H,31,32)
InChIKeyAEZHACZECBJRRY-UHFFFAOYSA-N
MW438.65 g/mol
LogP7.95
Rot. Bonds2

About 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid

3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid (PubChem CID 87633627) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid
PubChem CID87633627
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(-c2c(C(C)(C)C)cc(C(=O)O)c(O)c2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C29H42O3/c1-26(2,3)17-13-14-18(20(15-17)27(4,5)6)22-21(28(7,8)9)16-19(25(31)32)24(30)23(22)29(10,11)12/h13-16,30H,1-12H3,(H,31,32)
InChIKeyAEZHACZECBJRRY-UHFFFAOYSA-N
XLogP7.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid?
The IUPAC name of 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid (CID 87633627) is 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid?
The canonical SMILES for 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid is CC(C)(C)c1ccc(-c2c(C(C)(C)C)cc(C(=O)O)c(O)c2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid?
The InChIKey is AEZHACZECBJRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-26(2,3)17-13-14-18(20(15-17)27(4,5)6)22-21(28(7,8)9)16-19(25(31)32)24(30)23(22)29(10,11)12/h13-16,30H,1-12H3,(H,31,32).
What are the key properties of 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid?
3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid has a molecular weight of 438.65 g/mol, XLogP of 7.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 87633627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).