2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid

C17H18O4 — CID 142631283

IUPAC2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid
SMILESCC(C)(C)c1c(O)ccc(O)c1-c1ccccc1C(=O)O
InChIInChI=1S/C17H18O4/c1-17(2,3)15-13(19)9-8-12(18)14(15)10-6-4-5-7-11(10)16(20)21/h4-9,18-19H,1-3H3,(H,20,21)
InChIKeyPERJNEMNBFFFMN-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.76
Rot. Bonds2

About 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid

2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid (PubChem CID 142631283) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid
PubChem CID142631283
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid
SMILESCC(C)(C)c1c(O)ccc(O)c1-c1ccccc1C(=O)O
InChIInChI=1S/C17H18O4/c1-17(2,3)15-13(19)9-8-12(18)14(15)10-6-4-5-7-11(10)16(20)21/h4-9,18-19H,1-3H3,(H,20,21)
InChIKeyPERJNEMNBFFFMN-UHFFFAOYSA-N
XLogP3.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 150580574
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
benzene-1,2-diol;phthalic acid
CID 160861167
2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid
CID 88519141
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-hydroxybenzoic acid;praseodymium
CID 87786006
CID 174940439
CID 174940439
2-tert-butyl-3-(4-methylphenyl)benzoic acid
CID 67187247
2,3-ditert-butylbenzoic acid
CID 19875149
2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
CID 18692681
2-boronobenzoic acid
CID 2733985
bis(2-hydroxybenzoic acid);sulfane
CID 172742301

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid?
The IUPAC name of 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid (CID 142631283) is 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid.
What is the SMILES notation for 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid?
The canonical SMILES for 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid is CC(C)(C)c1c(O)ccc(O)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid?
The InChIKey is PERJNEMNBFFFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-17(2,3)15-13(19)9-8-12(18)14(15)10-6-4-5-7-11(10)16(20)21/h4-9,18-19H,1-3H3,(H,20,21).
What are the key properties of 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid?
2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid is sourced from PubChem (CID 142631283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).