4-(1-adamantyl)-2,3-dihydroxybenzoic acid

C17H20O4 — CID 122509295

IUPAC4-(1-adamantyl)-2,3-dihydroxybenzoic acid
SMILESO=C(O)c1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1O
InChIInChI=1S/C17H20O4/c18-14-12(16(20)21)1-2-13(15(14)19)17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11,18-19H,3-8H2,(H,20,21)
InChIKeyIBRHZDFARPKLEF-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.26
Rot. Bonds2

About 4-(1-adamantyl)-2,3-dihydroxybenzoic acid

4-(1-adamantyl)-2,3-dihydroxybenzoic acid (PubChem CID 122509295) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-(1-adamantyl)-2,3-dihydroxybenzoic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-2,3-dihydroxybenzoic acid
PubChem CID122509295
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name4-(1-adamantyl)-2,3-dihydroxybenzoic acid
SMILESO=C(O)c1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1O
InChIInChI=1S/C17H20O4/c18-14-12(16(20)21)1-2-13(15(14)19)17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11,18-19H,3-8H2,(H,20,21)
InChIKeyIBRHZDFARPKLEF-UHFFFAOYSA-N
XLogP3.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(1-adamantyl)benzene-1,2,3-triol
CID 59591581
3-(1-adamantyl)phthalic acid
CID 141137519
2,6-bis(1-adamantyl)benzoic acid
CID 122626178
2,6-bis(1-adamantyl)phenol
CID 14169592
4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid
CID 67506832
5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 135164304
sodium;2,3-dihydroxyterephthalic acid;hydride
CID 175464540
1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid
CID 67824541
2-(1-adamantyl)-3-hydroxybenzene-1,4-dicarboxamide
CID 141262153
2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid
CID 91110592
2-(1-adamantyl)-6-aminophenol
CID 141137545
CID 67856266
CID 67856266

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2,3-dihydroxybenzoic acid?
The IUPAC name of 4-(1-adamantyl)-2,3-dihydroxybenzoic acid (CID 122509295) is 4-(1-adamantyl)-2,3-dihydroxybenzoic acid.
What is the SMILES notation for 4-(1-adamantyl)-2,3-dihydroxybenzoic acid?
The canonical SMILES for 4-(1-adamantyl)-2,3-dihydroxybenzoic acid is O=C(O)c1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1O.
What is the InChIKey of 4-(1-adamantyl)-2,3-dihydroxybenzoic acid?
The InChIKey is IBRHZDFARPKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c18-14-12(16(20)21)1-2-13(15(14)19)17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11,18-19H,3-8H2,(H,20,21).
What are the key properties of 4-(1-adamantyl)-2,3-dihydroxybenzoic acid?
4-(1-adamantyl)-2,3-dihydroxybenzoic acid has a molecular weight of 288.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2,3-dihydroxybenzoic acid is sourced from PubChem (CID 122509295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).