2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C14H20O14 — CID 87647310

IUPAC2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(=O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O7.C6H8O7/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGEBCWBGFTHGHFO-UHFFFAOYSA-N
MW412.30 g/mol
LogP-2.02
Rot. Bonds11

About 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87647310) has the molecular formula C14H20O14 and a molecular weight of 412.30 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID87647310
Molecular FormulaC14H20O14
Molecular Weight412.30 g/mol
Exact Mass412.09
IUPAC Name2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(=O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O7.C6H8O7/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGEBCWBGFTHGHFO-UHFFFAOYSA-N
XLogP-2.02
TPSA253.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.30
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
CID 88670105
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793
2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 87073553
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
CID 57107396
2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105301

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87647310) is 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOC(=O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is GEBCWBGFTHGHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7.C6H8O7/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 412.30 g/mol, XLogP of -2.02, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87647310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).