2-benzyl-3,4-dihydroxybenzoic acid

C14H12O4 — CID 22593474

IUPAC2-benzyl-3,4-dihydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1Cc1ccccc1
InChIInChI=1S/C14H12O4/c15-12-7-6-10(14(17)18)11(13(12)16)8-9-4-2-1-3-5-9/h1-7,15-16H,8H2,(H,17,18)
InChIKeyBASMWZIMPHTLRX-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.39
Rot. Bonds3

About 2-benzyl-3,4-dihydroxybenzoic acid

2-benzyl-3,4-dihydroxybenzoic acid (PubChem CID 22593474) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-benzyl-3,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-benzyl-3,4-dihydroxybenzoic acid
PubChem CID22593474
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name2-benzyl-3,4-dihydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1Cc1ccccc1
InChIInChI=1S/C14H12O4/c15-12-7-6-10(14(17)18)11(13(12)16)8-9-4-2-1-3-5-9/h1-7,15-16H,8H2,(H,17,18)
InChIKeyBASMWZIMPHTLRX-UHFFFAOYSA-N
XLogP2.39
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.39
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

3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
3-acetamido-2-benzyl-4-hydroxybenzoic acid
CID 146409348
3-benzyl-2-hydroxy-4-methylbenzoic acid
CID 122423561
2-acetamido-3-benzyl-4-hydroxybenzoic acid
CID 146409350
2-[[4-[(2-carboxy-6-hydroxyphenyl)methyl]phenyl]methyl]-3-hydroxybenzoic acid
CID 70452171
3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid
CID 70429914
2-benzyl-3,4,5,6-tetrahydroxybenzoic acid
CID 169224256
3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid
CID 70358740
4-benzyl-3-hydroxynaphthalene-2-carboxylic acid
CID 22237045
5-benzyl-2,3,4-trihydroxybenzoic acid
CID 175212254
3-benzyl-4-dodecyl-2-hydroxybenzoic acid
CID 175045480
3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
CID 70358904

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,4-dihydroxybenzoic acid?
The IUPAC name of 2-benzyl-3,4-dihydroxybenzoic acid (CID 22593474) is 2-benzyl-3,4-dihydroxybenzoic acid.
What is the SMILES notation for 2-benzyl-3,4-dihydroxybenzoic acid?
The canonical SMILES for 2-benzyl-3,4-dihydroxybenzoic acid is O=C(O)c1ccc(O)c(O)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3,4-dihydroxybenzoic acid?
The InChIKey is BASMWZIMPHTLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-12-7-6-10(14(17)18)11(13(12)16)8-9-4-2-1-3-5-9/h1-7,15-16H,8H2,(H,17,18).
What are the key properties of 2-benzyl-3,4-dihydroxybenzoic acid?
2-benzyl-3,4-dihydroxybenzoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,4-dihydroxybenzoic acid is sourced from PubChem (CID 22593474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).