2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid

C25H34O4 — CID 88656141

IUPAC2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C(=O)O)c2cc(C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C25H34O4/c1-14-10-16(23(3,4)5)20(26)18(12-14)25(9,22(28)29)19-13-15(2)11-17(21(19)27)24(6,7)8/h10-13,26-27H,1-9H3,(H,28,29)
InChIKeyZWTBNWRKEQRWAN-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.70
Rot. Bonds3

About 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid

2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid (PubChem CID 88656141) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
PubChem CID88656141
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C(=O)O)c2cc(C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C25H34O4/c1-14-10-16(23(3,4)5)20(26)18(12-14)25(9,22(28)29)19-13-15(2)11-17(21(19)27)24(6,7)8/h10-13,26-27H,1-9H3,(H,28,29)
InChIKeyZWTBNWRKEQRWAN-UHFFFAOYSA-N
XLogP5.70
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-phenylpropanoic acid
CID 152546221

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid?
The IUPAC name of 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid (CID 88656141) is 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid is Cc1cc(C(C)(C)C)c(O)c(C(C)(C(=O)O)c2cc(C)cc(C(C)(C)C)c2O)c1.
What is the InChIKey of 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid?
The InChIKey is ZWTBNWRKEQRWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-14-10-16(23(3,4)5)20(26)18(12-14)25(9,22(28)29)19-13-15(2)11-17(21(19)27)24(6,7)8/h10-13,26-27H,1-9H3,(H,28,29).
What are the key properties of 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid?
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid has a molecular weight of 398.54 g/mol, XLogP of 5.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 88656141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).