3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid

C13H18O6 — CID 63928186

IUPAC3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCC(O)COC
InChIInChI=1S/C13H18O6/c1-3-18-12-6-9(13(15)16)4-5-11(12)19-8-10(14)7-17-2/h4-6,10,14H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyITFKZKLGTKWIOJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.17
Rot. Bonds8

About 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid

3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid (PubChem CID 63928186) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
PubChem CID63928186
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCC(O)COC
InChIInChI=1S/C13H18O6/c1-3-18-12-6-9(13(15)16)4-5-11(12)19-8-10(14)7-17-2/h4-6,10,14H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyITFKZKLGTKWIOJ-UHFFFAOYSA-N
XLogP1.17
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 63934576
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
bis(3,4-diethoxyphenyl)methanone
CID 135325793
4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid?
The IUPAC name of 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid (CID 63928186) is 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid.
What is the SMILES notation for 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid?
The canonical SMILES for 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid is CCOc1cc(C(=O)O)ccc1OCC(O)COC.
What is the InChIKey of 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid?
The InChIKey is ITFKZKLGTKWIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-3-18-12-6-9(13(15)16)4-5-11(12)19-8-10(14)7-17-2/h4-6,10,14H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid?
3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid has a molecular weight of 270.28 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid is sourced from PubChem (CID 63928186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).