5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid

C22H28O3 — CID 57308275

IUPAC5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(Cc2ccc(O)c(C(=O)O)c2)cc1C(C)(C)C
InChIInChI=1S/C22H28O3/c1-21(2,3)17-9-7-15(13-18(17)22(4,5)6)11-14-8-10-19(23)16(12-14)20(24)25/h7-10,12-13,23H,11H2,1-6H3,(H,24,25)
InChIKeyZAHMEQYVIWTHTE-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.28
Rot. Bonds3

About 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid

5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid (PubChem CID 57308275) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
PubChem CID57308275
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(Cc2ccc(O)c(C(=O)O)c2)cc1C(C)(C)C
InChIInChI=1S/C22H28O3/c1-21(2,3)17-9-7-15(13-18(17)22(4,5)6)11-14-8-10-19(23)16(12-14)20(24)25/h7-10,12-13,23H,11H2,1-6H3,(H,24,25)
InChIKeyZAHMEQYVIWTHTE-UHFFFAOYSA-N
XLogP5.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate
CID 54720840
1-(5-benzyl-2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 63490073
2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810
5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid
CID 67786096
2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid
CID 101328688
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
5-(ethylsulfanylmethyl)-2-hydroxybenzoic acid
CID 117222104
2-tert-butyl-5-(ethoxymethyl)benzoic acid
CID 150300858
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
dipotassium;5-[(3-carboxylato-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 22945073

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid (CID 57308275) is 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid is CC(C)(C)c1ccc(Cc2ccc(O)c(C(=O)O)c2)cc1C(C)(C)C.
What is the InChIKey of 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid?
The InChIKey is ZAHMEQYVIWTHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-21(2,3)17-9-7-15(13-18(17)22(4,5)6)11-14-8-10-19(23)16(12-14)20(24)25/h7-10,12-13,23H,11H2,1-6H3,(H,24,25).
What are the key properties of 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid?
5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 57308275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).