4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid

C13H16O7 — CID 171897743

IUPAC4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C13H16O7/c1-2-20-11(16)6-10(15)12(17)8-4-3-7(13(18)19)5-9(8)14/h3-5,10,12,14-15,17H,2,6H2,1H3,(H,18,19)
InChIKeySTOZMRATKFCBNZ-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.44
Rot. Bonds6

About 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid

4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid (PubChem CID 171897743) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
PubChem CID171897743
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C13H16O7/c1-2-20-11(16)6-10(15)12(17)8-4-3-7(13(18)19)5-9(8)14/h3-5,10,12,14-15,17H,2,6H2,1H3,(H,18,19)
InChIKeySTOZMRATKFCBNZ-UHFFFAOYSA-N
XLogP0.44
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
CID 171901327
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid?
The IUPAC name of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid (CID 171897743) is 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid is CCOC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid?
The InChIKey is STOZMRATKFCBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-2-20-11(16)6-10(15)12(17)8-4-3-7(13(18)19)5-9(8)14/h3-5,10,12,14-15,17H,2,6H2,1H3,(H,18,19).
What are the key properties of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid?
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid has a molecular weight of 284.26 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid is sourced from PubChem (CID 171897743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).