2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid

C14H20O5 — CID 83043577

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccc(O)c(OCC)c1
InChIInChI=1S/C14H20O5/c1-3-5-10(14(17)18)13(16)9-6-7-11(15)12(8-9)19-4-2/h6-8,10,13,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeyDGPQBJGNAZASDJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.33
Rot. Bonds7

About 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid

2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid (PubChem CID 83043577) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid
PubChem CID83043577
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccc(O)c(OCC)c1
InChIInChI=1S/C14H20O5/c1-3-5-10(14(17)18)13(16)9-6-7-11(15)12(8-9)19-4-2/h6-8,10,13,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeyDGPQBJGNAZASDJ-UHFFFAOYSA-N
XLogP2.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
CID 171863348
2-[acetyl(methyl)amino]-2-(3-ethoxy-4-hydroxyphenyl)acetic acid
CID 63704025
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 83043073
2-[acetyl(ethyl)amino]-2-(3-ethoxy-4-hydroxyphenyl)acetic acid
CID 63701701
4-[(1R)-1-aminopentyl]-2-ethoxyphenol;hydrochloride
CID 171200829
4-[(1R)-1-aminohexyl]-2-ethoxyphenol
CID 171200830
N-[1-(3-ethoxy-4-hydroxyphenyl)-2-methylpropyl]acetamide
CID 58190079
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825209
3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825210
3-ethyl-2-(4-hydroxy-3-methoxyphenyl)hexanoic acid
CID 118450223
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid (CID 83043577) is 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid is CCCC(C(=O)O)C(O)c1ccc(O)c(OCC)c1.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid?
The InChIKey is DGPQBJGNAZASDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-5-10(14(17)18)13(16)9-6-7-11(15)12(8-9)19-4-2/h6-8,10,13,15-16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid?
2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid is sourced from PubChem (CID 83043577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).