2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid

C8H10O13 — CID 141081857

IUPAC2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)(OC(O)(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O13/c9-1(3(11)12)7(19,5(15)16)21-8(20,6(17)18)2(10)4(13)14/h1-2,9-10,19-20H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLITGISQWPZLKGK-UHFFFAOYSA-N
MW314.16 g/mol
LogP-4.56
Rot. Bonds8

About 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid

2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid (PubChem CID 141081857) has the molecular formula C8H10O13 and a molecular weight of 314.16 g/mol. Its IUPAC name is 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid
PubChem CID141081857
Molecular FormulaC8H10O13
Molecular Weight314.16 g/mol
Exact Mass314.01
IUPAC Name2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)(OC(O)(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O13/c9-1(3(11)12)7(19,5(15)16)21-8(20,6(17)18)2(10)4(13)14/h1-2,9-10,19-20H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLITGISQWPZLKGK-UHFFFAOYSA-N
XLogP-4.56
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.16
LogP ≤ 5-4.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,4-trihydroxy-3,3-dimethylpentanedioic acid
CID 142762152
2-hydrazinyl-2,3-dihydroxybutanedioic acid
CID 141106740
bis(2,3-dihydroxy-2-methylbutanedioic acid);bis(oxovanadium)
CID 5255070
(3S)-2,2-difluoro-3-hydroxybutanedioic acid
CID 130639974
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
2,2-dihydroxy-2-sulfinoacetic acid
CID 87478957
2,3-dihydroxy-2-phenoxybutanoic acid
CID 154366652
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
3-carboxy-3,4,5-trihydroxy-5-oxopentanoate;bis(yttrium)
CID 58097663
dipotassium;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173084487
3-hydroxy-2-nitro-2-nitrooxybutanedioic acid
CID 174469906
3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid
CID 174534282

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid (CID 141081857) is 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)(OC(O)(C(=O)O)C(O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid?
The InChIKey is LITGISQWPZLKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O13/c9-1(3(11)12)7(19,5(15)16)21-8(20,6(17)18)2(10)4(13)14/h1-2,9-10,19-20H,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid?
2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid has a molecular weight of 314.16 g/mol, XLogP of -4.56, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 141081857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).