ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H20O10 — CID 175499793

IUPACethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(=O)CC(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C6H12O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-9-6(8)4-5(2)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5,7H,3-4H2,1-2H3
InChIKeyMEJXUNYCRIAGGO-UHFFFAOYSA-N
MW324.28 g/mol
LogP-0.93
Rot. Bonds8

About ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175499793) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175499793
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Nameethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(=O)CC(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C6H12O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-9-6(8)4-5(2)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5,7H,3-4H2,1-2H3
InChIKeyMEJXUNYCRIAGGO-UHFFFAOYSA-N
XLogP-0.93
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
ethyl 3-hydroxybutanoate;hexanedioic acid
CID 175499749
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
CID 158644905
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
CID 175499703
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
CID 88670105
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173088581
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 174452959

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175499793) is ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOC(=O)CC(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MEJXUNYCRIAGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C6H12O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-9-6(8)4-5(2)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5,7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 324.28 g/mol, XLogP of -0.93, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175499793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).