2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid

C38H52O5 — CID 19855774

About 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid

2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid (PubChem CID 19855774) has the molecular formula C38H52O5 and a molecular weight of 588.83 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid
• PubChem CID: 19855774
• Molecular Formula: C38H52O5
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.38
• IUPAC Name: 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid
• SMILES: Cc1cc(Cc2cc(C(C)(C)CC(C)(C)C)ccc2O)c(O)c(Cc2cc(C(C)(C)CC(C)(C)C)cc(C(=O)O)c2O)c1
• InChI: InChI=1S/C38H52O5/c1-23-14-25(16-24-18-28(12-13-31(24)39)37(8,9)21-35(2,3)4)32(40)26(15-23)17-27-19-29(20-30(33(27)41)34(42)43)38(10,11)22-36(5,6)7/h12-15,18-20,39-41H,16-17,21-22H2,1-11H3,(H,42,43)
• InChIKey: VZJJMIBULNQBJA-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid?

The IUPAC name of 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid (CID 19855774) is 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid.

What is the SMILES notation for 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid?

The canonical SMILES for 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid is Cc1cc(Cc2cc(C(C)(C)CC(C)(C)C)ccc2O)c(O)c(Cc2cc(C(C)(C)CC(C)(C)C)cc(C(=O)O)c2O)c1.

What is the InChIKey of 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid?

The InChIKey is VZJJMIBULNQBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O5/c1-23-14-25(16-24-18-28(12-13-31(24)39)37(8,9)21-35(2,3)4)32(40)26(15-23)17-27-19-29(20-30(33(27)41)34(42)43)38(10,11)22-36(5,6)7/h12-15,18-20,39-41H,16-17,21-22H2,1-11H3,(H,42,43).

What are the key properties of 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid?

2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid has a molecular weight of 588.83 g/mol, XLogP of 9.42, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid is sourced from PubChem (CID 19855774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).