3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid

C29H40O5 — CID 168860793

IUPAC3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C29H40O5/c1-16(26(33)34)11-17-12-19(24(31)20(13-17)27(2,3)4)23(30)18-14-21(28(5,6)7)25(32)22(15-18)29(8,9)10/h12-16,31-32H,11H2,1-10H3,(H,33,34)
InChIKeyRHHKDABNHQWIHV-UHFFFAOYSA-N
MW468.63 g/mol
LogP6.48
Rot. Bonds5

About 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid

3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid (PubChem CID 168860793) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid
PubChem CID168860793
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C29H40O5/c1-16(26(33)34)11-17-12-19(24(31)20(13-17)27(2,3)4)23(30)18-14-21(28(5,6)7)25(32)22(15-18)29(8,9)10/h12-16,31-32H,11H2,1-10H3,(H,33,34)
InChIKeyRHHKDABNHQWIHV-UHFFFAOYSA-N
XLogP6.48
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11671861
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone
CID 23046465
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145
CID 87364656
CID 87364656

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid (CID 168860793) is 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid is CC(Cc1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The InChIKey is RHHKDABNHQWIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5/c1-16(26(33)34)11-17-12-19(24(31)20(13-17)27(2,3)4)23(30)18-14-21(28(5,6)7)25(32)22(15-18)29(8,9)10/h12-16,31-32H,11H2,1-10H3,(H,33,34).
What are the key properties of 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid has a molecular weight of 468.63 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 168860793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).