3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid

C12H14O7 — CID 171878826

IUPAC3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1ccc(C(O)C(O)CC(=O)O)c(O)c1
InChIInChI=1S/C12H14O7/c1-19-12(18)6-2-3-7(8(13)4-6)11(17)9(14)5-10(15)16/h2-4,9,11,13-14,17H,5H2,1H3,(H,15,16)
InChIKeyIGYWKEWSQOZYBB-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.05
Rot. Bonds5

About 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid

3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid (PubChem CID 171878826) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
PubChem CID171878826
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1ccc(C(O)C(O)CC(=O)O)c(O)c1
InChIInChI=1S/C12H14O7/c1-19-12(18)6-2-3-7(8(13)4-6)11(17)9(14)5-10(15)16/h2-4,9,11,13-14,17H,5H2,1H3,(H,15,16)
InChIKeyIGYWKEWSQOZYBB-UHFFFAOYSA-N
XLogP0.05
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
CID 171902116
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640
4-(2-amino-5-methoxycarbonyl-3-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171878308
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
CID 171900062
3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid
CID 171877297
4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
CID 171901327
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid (CID 171878826) is 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid is COC(=O)c1ccc(C(O)C(O)CC(=O)O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid?
The InChIKey is IGYWKEWSQOZYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-19-12(18)6-2-3-7(8(13)4-6)11(17)9(14)5-10(15)16/h2-4,9,11,13-14,17H,5H2,1H3,(H,15,16).
What are the key properties of 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid?
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid is sourced from PubChem (CID 171878826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).