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

C12H14O6 — CID 171877964

IUPAC4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
SMILESCOc1ccc(C=O)c(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C12H14O6/c1-18-8-3-2-7(6-13)9(4-8)12(17)10(14)5-11(15)16/h2-4,6,10,12,14,17H,5H2,1H3,(H,15,16)
InChIKeyJZCQTJATWPXPII-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.38
Rot. Bonds6

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

4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877964) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877964
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
SMILESCOc1ccc(C=O)c(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C12H14O6/c1-18-8-3-2-7(6-13)9(4-8)12(17)10(14)5-11(15)16/h2-4,6,10,12,14,17H,5H2,1H3,(H,15,16)
InChIKeyJZCQTJATWPXPII-UHFFFAOYSA-N
XLogP0.38
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165
4-(2-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877602
4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877550
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877603
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
CID 171858227
4-(2,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878026
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
CID 171899846
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348737
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579
4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid
CID 117346444

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid (CID 171877964) is 4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid is COc1ccc(C=O)c(C(O)C(O)CC(=O)O)c1.
What is the InChIKey of 4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is JZCQTJATWPXPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-18-8-3-2-7(6-13)9(4-8)12(17)10(14)5-11(15)16/h2-4,6,10,12,14,17H,5H2,1H3,(H,15,16).
What are the key properties of 4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 254.24 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).