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

C13H16O7 — CID 171866710

IUPAC4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C13H16O7/c1-3-20-13(18)11(15)10(14)7-4-5-8(12(16)17)9(6-7)19-2/h4-6,10-11,14-15H,3H2,1-2H3,(H,16,17)
InChIKeyZNZFJPNSAAWUES-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.35
Rot. Bonds6

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

4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid (PubChem CID 171866710) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
PubChem CID171866710
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C13H16O7/c1-3-20-13(18)11(15)10(14)7-4-5-8(12(16)17)9(6-7)19-2/h4-6,10-11,14-15H,3H2,1-2H3,(H,16,17)
InChIKeyZNZFJPNSAAWUES-UHFFFAOYSA-N
XLogP0.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171867216
2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
CID 171866985
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866564
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825209
3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825210
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid?
The IUPAC name of 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid (CID 171866710) is 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid?
The canonical SMILES for 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid is CCOC(=O)C(O)C(O)c1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid?
The InChIKey is ZNZFJPNSAAWUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-3-20-13(18)11(15)10(14)7-4-5-8(12(16)17)9(6-7)19-2/h4-6,10-11,14-15H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid?
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid has a molecular weight of 284.26 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 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)-2-methoxybenzoic acid is sourced from PubChem (CID 171866710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).