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

C12H14O7 — CID 171866460

IUPAC4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H14O7/c1-2-19-12(18)10(15)9(14)7-4-3-6(11(16)17)5-8(7)13/h3-5,9-10,13-15H,2H2,1H3,(H,16,17)
InChIKeyHMCOHEWKGHBOPL-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.05
Rot. Bonds5

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

4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid (PubChem CID 171866460) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
PubChem CID171866460
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H14O7/c1-2-19-12(18)10(15)9(14)7-4-3-6(11(16)17)5-8(7)13/h3-5,9-10,13-15H,2H2,1H3,(H,16,17)
InChIKeyHMCOHEWKGHBOPL-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

3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
ethyl 2,3-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171865971
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
CID 171866986
4-(dimethoxymethyl)-3-hydroxybenzoic acid
CID 174492411
ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171867406
4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
CID 171901327
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid?
The IUPAC name of 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid (CID 171866460) is 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid is CCOC(=O)C(O)C(O)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid?
The InChIKey is HMCOHEWKGHBOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-2-19-12(18)10(15)9(14)7-4-3-6(11(16)17)5-8(7)13/h3-5,9-10,13-15H,2H2,1H3,(H,16,17).
What are the key properties of 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid?
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic 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 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid is sourced from PubChem (CID 171866460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).