3-(2,3-dihydroxyphenoxy)butanoic acid

C10H12O5 — CID 42605052

IUPAC3-(2,3-dihydroxyphenoxy)butanoic acid
SMILESCC(CC(=O)O)Oc1cccc(O)c1O
InChIInChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)
InChIKeyRDKUKASDVXOIBR-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.34
Rot. Bonds4

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

3-(2,3-dihydroxyphenoxy)butanoic acid (PubChem CID 42605052) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(2,3-dihydroxyphenoxy)butanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxyphenoxy)butanoic acid
PubChem CID42605052
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-(2,3-dihydroxyphenoxy)butanoic acid
SMILESCC(CC(=O)O)Oc1cccc(O)c1O
InChIInChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)
InChIKeyRDKUKASDVXOIBR-UHFFFAOYSA-N
XLogP1.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(3R)-3-(2,3-difluorophenoxy)butanoic acid
CID 94985896
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
(3R)-3-(2-carbamoyl-3-fluorophenoxy)butanoic acid
CID 103547951
(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid
CID 107711645
(3R)-3-(2,6-dibromophenoxy)butanoic acid
CID 103547748
(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
CID 103547932
(3R)-3-(2-cyano-3-fluorophenoxy)butanoic acid
CID 93219334
(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
CID 103547954
(3R)-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 103547811
(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid
CID 103548018
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
3-(4-bromo-2-chlorophenoxy)butanoic acid
CID 43536124

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxyphenoxy)butanoic acid?
The IUPAC name of 3-(2,3-dihydroxyphenoxy)butanoic acid (CID 42605052) is 3-(2,3-dihydroxyphenoxy)butanoic acid.
What is the SMILES notation for 3-(2,3-dihydroxyphenoxy)butanoic acid?
The canonical SMILES for 3-(2,3-dihydroxyphenoxy)butanoic acid is CC(CC(=O)O)Oc1cccc(O)c1O.
What is the InChIKey of 3-(2,3-dihydroxyphenoxy)butanoic acid?
The InChIKey is RDKUKASDVXOIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13).
What are the key properties of 3-(2,3-dihydroxyphenoxy)butanoic acid?
3-(2,3-dihydroxyphenoxy)butanoic acid has a molecular weight of 212.20 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxyphenoxy)butanoic acid is sourced from PubChem (CID 42605052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).