4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid

C11H12O6 — CID 171877541

IUPAC4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
SMILESO=Cc1ccc(O)c(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C11H12O6/c12-5-6-1-2-8(13)7(3-6)11(17)9(14)4-10(15)16/h1-3,5,9,11,13-14,17H,4H2,(H,15,16)
InChIKeyFEQWHRWFCGJUCF-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.07
Rot. Bonds5

About 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid

4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877541) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877541
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
SMILESO=Cc1ccc(O)c(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C11H12O6/c12-5-6-1-2-8(13)7(3-6)11(17)9(14)4-10(15)16/h1-3,5,9,11,13-14,17H,4H2,(H,15,16)
InChIKeyFEQWHRWFCGJUCF-UHFFFAOYSA-N
XLogP0.07
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
CID 170819742
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877603
4-(2-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877602
4-(2,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878026
4-(2,5-dichloro-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877633
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747
4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877613
4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877964
3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid
CID 171877297
4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877449
4-(5-fluoro-2-hydroxyphenyl)-3,4-dihydroxybutanamide
CID 171898776

Frequently Asked Questions

What is the IUPAC name of 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid (CID 171877541) is 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid is O=Cc1ccc(O)c(C(O)C(O)CC(=O)O)c1.
What is the InChIKey of 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is FEQWHRWFCGJUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c12-5-6-1-2-8(13)7(3-6)11(17)9(14)4-10(15)16/h1-3,5,9,11,13-14,17H,4H2,(H,15,16).
What are the key properties of 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 240.21 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).