2-(3,4-dihydroxyphenyl)propanoic acid

C9H10O4 — CID 20848968

IUPAC2-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H10O4/c1-5(9(12)13)6-2-3-7(10)8(11)4-6/h2-5,10-11H,1H3,(H,12,13)
InChIKeyUYRNFBHAWUOWGM-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.29
Rot. Bonds2

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

2-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 20848968) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID20848968
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H10O4/c1-5(9(12)13)6-2-3-7(10)8(11)4-6/h2-5,10-11H,1H3,(H,12,13)
InChIKeyUYRNFBHAWUOWGM-UHFFFAOYSA-N
XLogP1.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.29
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-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
2-(3,4-dihydroxyphenyl)-N-phenylpropanamide
CID 19745950
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one
CID 57163990
(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
CID 163585625
4-(3,4-dihydroxyphenyl)pentan-2-one
CID 83907699
(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid
CID 15086676
2-(2-methyl-1H-indol-6-yl)propanoic acid
CID 117204901
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
2-(4-amino-3-sulfanylphenyl)propanoic acid
CID 12894510

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of 2-(3,4-dihydroxyphenyl)propanoic acid (CID 20848968) is 2-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)propanoic acid is CC(C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is UYRNFBHAWUOWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5(9(12)13)6-2-3-7(10)8(11)4-6/h2-5,10-11H,1H3,(H,12,13).
What are the key properties of 2-(3,4-dihydroxyphenyl)propanoic acid?
2-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 182.17 g/mol, XLogP of 1.29, 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)propanoic acid is sourced from PubChem (CID 20848968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).