2-(2,3-dihydroxyphenyl)butanoic acid

C10H12O4 — CID 19428811

IUPAC2-(2,3-dihydroxyphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cccc(O)c1O
InChIInChI=1S/C10H12O4/c1-2-6(10(13)14)7-4-3-5-8(11)9(7)12/h3-6,11-12H,2H2,1H3,(H,13,14)
InChIKeyORHZBLFYBFFRME-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.68
Rot. Bonds3

About 2-(2,3-dihydroxyphenyl)butanoic acid

2-(2,3-dihydroxyphenyl)butanoic acid (PubChem CID 19428811) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(2,3-dihydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxyphenyl)butanoic acid
PubChem CID19428811
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-(2,3-dihydroxyphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cccc(O)c1O
InChIInChI=1S/C10H12O4/c1-2-6(10(13)14)7-4-3-5-8(11)9(7)12/h3-6,11-12H,2H2,1H3,(H,13,14)
InChIKeyORHZBLFYBFFRME-UHFFFAOYSA-N
XLogP1.68
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.68
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-(1-phenylpropyl)benzene-1,2-diol
CID 139729676
2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid
CID 141268834
3-[(1R)-1-hydroxypropyl]benzene-1,2-diol
CID 11229010
2-[3-chloro-2-(methylamino)phenyl]butanoic acid
CID 145408218
2-(2-hydrazinylphenyl)butanoic acid
CID 69250626
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
2-[2-(dichloroamino)phenyl]butanoic acid
CID 87554426
2-(1-methylindol-7-yl)butanoic acid
CID 82614336
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid
CID 175122701
3-(2-hydroxypentan-3-yl)benzene-1,2-diol
CID 174450984
2-(2,6-dibromophenyl)butanoic acid
CID 130134758

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxyphenyl)butanoic acid?
The IUPAC name of 2-(2,3-dihydroxyphenyl)butanoic acid (CID 19428811) is 2-(2,3-dihydroxyphenyl)butanoic acid.
What is the SMILES notation for 2-(2,3-dihydroxyphenyl)butanoic acid?
The canonical SMILES for 2-(2,3-dihydroxyphenyl)butanoic acid is CCC(C(=O)O)c1cccc(O)c1O.
What is the InChIKey of 2-(2,3-dihydroxyphenyl)butanoic acid?
The InChIKey is ORHZBLFYBFFRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-6(10(13)14)7-4-3-5-8(11)9(7)12/h3-6,11-12H,2H2,1H3,(H,13,14).
What are the key properties of 2-(2,3-dihydroxyphenyl)butanoic acid?
2-(2,3-dihydroxyphenyl)butanoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxyphenyl)butanoic acid is sourced from PubChem (CID 19428811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).