2-(3,4-dihydroxyphenyl)acetic acid

C8H8O4 — CID 547

IUPAC2-(3,4-dihydroxyphenyl)acetic acid
SMILESO=C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKeyCFFZDZCDUFSOFZ-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.72
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)acetic acid

2-(3,4-dihydroxyphenyl)acetic acid (PubChem CID 547) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)acetic acid
PubChem CID547
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name2-(3,4-dihydroxyphenyl)acetic acid
SMILESO=C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKeyCFFZDZCDUFSOFZ-UHFFFAOYSA-N
XLogP0.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.72
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

2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid
CID 10797206
acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate
CID 160505417
2-[4-hydroxy-3-(2-oxoethyl)phenyl]acetic acid
CID 19857297
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-[4-(cyanomethyl)-3-hydroxyphenyl]acetic acid
CID 91883656
2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998
2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane
CID 23045789
2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid
CID 169366497
2-(4-hydroxy-3-sulfooxyphenyl)acetic acid
CID 131831685
2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
CID 66514515
benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)acetic acid?
The IUPAC name of 2-(3,4-dihydroxyphenyl)acetic acid (CID 547) is 2-(3,4-dihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)acetic acid?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)acetic acid is O=C(O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)acetic acid?
The InChIKey is CFFZDZCDUFSOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12).
What are the key properties of 2-(3,4-dihydroxyphenyl)acetic acid?
2-(3,4-dihydroxyphenyl)acetic acid has a molecular weight of 168.15 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).