2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C14H16O15 — CID 129030998

IUPAC2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CCC(=O)OC(C(=O)O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H16O15/c15-5(16)1-2-7(19)28-9(11(21)22)10(12(23)24)29-8(20)4-14(27,13(25)26)3-6(17)18/h9-10,27H,1-4H2,(H,15,16)(H,17,18)(H,21,22)(H,23,24)(H,25,26)
InChIKeyUKFITWLHGUENTJ-UHFFFAOYSA-N
MW424.27 g/mol
LogP-2.48
Rot. Bonds13

About 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 129030998) has the molecular formula C14H16O15 and a molecular weight of 424.27 g/mol. Its IUPAC name is 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID129030998
Molecular FormulaC14H16O15
Molecular Weight424.27 g/mol
Exact Mass424.05
IUPAC Name2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CCC(=O)OC(C(=O)O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H16O15/c15-5(16)1-2-7(19)28-9(11(21)22)10(12(23)24)29-8(20)4-14(27,13(25)26)3-6(17)18/h9-10,27H,1-4H2,(H,15,16)(H,17,18)(H,21,22)(H,23,24)(H,25,26)
InChIKeyUKFITWLHGUENTJ-UHFFFAOYSA-N
XLogP-2.48
TPSA259.33 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.27
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid
CID 138634721
2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid
CID 141090549
sodium;butanedioic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173061207
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid
CID 175054839
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
carbonic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87148662
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
2-hydroxypropane-1,2,3-tricarboxylic acid;rhodium(2+)
CID 10469750
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 129030998) is 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CCC(=O)OC(C(=O)O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is UKFITWLHGUENTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O15/c15-5(16)1-2-7(19)28-9(11(21)22)10(12(23)24)29-8(20)4-14(27,13(25)26)3-6(17)18/h9-10,27H,1-4H2,(H,15,16)(H,17,18)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 424.27 g/mol, XLogP of -2.48, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 129030998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).