2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C14H18O16 — CID 59294795

IUPAC2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OOCCOOC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C14H18O16/c15-7(16)3-13(25,11(22)23)6-10(21)29-27-1-2-28-30-12(24)14(26,4-8(17)18)5-9(19)20/h25-26H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,22,23)
InChIKeyHOKATYJACIEULB-UHFFFAOYSA-N
MW442.28 g/mol
LogP-2.70
Rot. Bonds15

About 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 59294795) has the molecular formula C14H18O16 and a molecular weight of 442.28 g/mol. Its IUPAC name is 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID59294795
Molecular FormulaC14H18O16
Molecular Weight442.28 g/mol
Exact Mass442.06
IUPAC Name2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OOCCOOC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C14H18O16/c15-7(16)3-13(25,11(22)23)6-10(21)29-27-1-2-28-30-12(24)14(26,4-8(17)18)5-9(19)20/h25-26H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,22,23)
InChIKeyHOKATYJACIEULB-UHFFFAOYSA-N
XLogP-2.70
TPSA260.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500442.28
LogP ≤ 5-2.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid
CID 150843708
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 166905224
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
CID 87090686
CID 87090686
CID 6335619
CID 6335619
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 59294795) is 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OOCCOOC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is HOKATYJACIEULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O16/c15-7(16)3-13(25,11(22)23)6-10(21)29-27-1-2-28-30-12(24)14(26,4-8(17)18)5-9(19)20/h25-26H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,22,23).
What are the key properties of 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 442.28 g/mol, XLogP of -2.70, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 59294795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).