2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H20O12 — CID 175806605

IUPAC2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(O)C(=O)OCC(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C6H12O5/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-4(8)6(10)11-3-5(9)2-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4-5,7-9H,2-3H2,1H3
InChIKeyMNYVAWVGZOYLPX-UHFFFAOYSA-N
MW356.28 g/mol
LogP-2.98
Rot. Bonds9

About 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175806605) has the molecular formula C12H20O12 and a molecular weight of 356.28 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175806605
Molecular FormulaC12H20O12
Molecular Weight356.28 g/mol
Exact Mass356.10
IUPAC Name2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(O)C(=O)OCC(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C6H12O5/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-4(8)6(10)11-3-5(9)2-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4-5,7-9H,2-3H2,1H3
InChIKeyMNYVAWVGZOYLPX-UHFFFAOYSA-N
XLogP-2.98
TPSA219.12 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.28
LogP ≤ 5-2.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 158644905
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol;hydrofluoride
CID 174525270
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173088581
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 174452959
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calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid
CID 174494255
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2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 59999876

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175806605) is 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(O)C(=O)OCC(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MNYVAWVGZOYLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C6H12O5/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-4(8)6(10)11-3-5(9)2-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4-5,7-9H,2-3H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 356.28 g/mol, XLogP of -2.98, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175806605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).