1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid

C8H12O8 — CID 56606822

IUPAC1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O8/c1-2-16-5(6(11)12)8(15,7(13)14)3-4(9)10/h5,15H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyNWAIRKREWSORLA-UHFFFAOYSA-N
MW236.18 g/mol
LogP-1.23
Rot. Bonds7

About 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid

1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 56606822) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID56606822
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Name1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O8/c1-2-16-5(6(11)12)8(15,7(13)14)3-4(9)10/h5,15H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyNWAIRKREWSORLA-UHFFFAOYSA-N
XLogP-1.23
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-carboxyoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87350226
2-hydroxybutane-1,2,3-tricarboxylic acid
CID 160778826
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
CID 175499703
1-(2-amino-4-carboxybutanoyl)oxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 142646137
2-butyl-2-hydroxy-3-pentoxybutanedioic acid
CID 174957568
dipotassium;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173084487
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid
CID 87449557
2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid
CID 87815733
2-aminoacetic acid;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 87634826
2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid
CID 87874056
4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid
CID 88540843

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid (CID 56606822) is 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid is CCOC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NWAIRKREWSORLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O8/c1-2-16-5(6(11)12)8(15,7(13)14)3-4(9)10/h5,15H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid?
1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 236.18 g/mol, XLogP of -1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 56606822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).