2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate

C12H16O14 — CID 87357727

IUPAC2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
SMILESO.O=C(O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H14O13.H2O/c13-5(14)1-11(23,9(19)20)3-7(17)25-8(18)4-12(24,10(21)22)2-6(15)16;/h23-24H,1-4H2,(H,13,14)(H,15,16)(H,19,20)(H,21,22);1H2
InChIKeyNPOUXEQZIFAHCH-UHFFFAOYSA-N
MW384.25 g/mol
LogP-3.41
Rot. Bonds10

About 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate

2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate (PubChem CID 87357727) has the molecular formula C12H16O14 and a molecular weight of 384.25 g/mol. Its IUPAC name is 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate.

Molecular Properties

Compound Name2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
PubChem CID87357727
Molecular FormulaC12H16O14
Molecular Weight384.25 g/mol
Exact Mass384.05
IUPAC Name2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
SMILESO.O=C(O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H14O13.H2O/c13-5(14)1-11(23,9(19)20)3-7(17)25-8(18)4-12(24,10(21)22)2-6(15)16;/h23-24H,1-4H2,(H,13,14)(H,15,16)(H,19,20)(H,21,22);1H2
InChIKeyNPOUXEQZIFAHCH-UHFFFAOYSA-N
XLogP-3.41
TPSA264.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.25
LogP ≤ 5-3.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
CID 173236305
2-hydroxypropane-1,2,3-tricarboxylic acid;nickel;trihydrate
CID 155387795
CID 158985264
CID 158985264
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
CID 174885408
CID 131842539
CID 131842539
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;trihydrate
CID 175162796
cobalt;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 159047889

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate?
The IUPAC name of 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate (CID 87357727) is 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate.
What is the SMILES notation for 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate?
The canonical SMILES for 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate is O.O=C(O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate?
The InChIKey is NPOUXEQZIFAHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O13.H2O/c13-5(14)1-11(23,9(19)20)3-7(17)25-8(18)4-12(24,10(21)22)2-6(15)16;/h23-24H,1-4H2,(H,13,14)(H,15,16)(H,19,20)(H,21,22);1H2.
What are the key properties of 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate?
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate has a molecular weight of 384.25 g/mol, XLogP of -3.41, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate is sourced from PubChem (CID 87357727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).