2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium

C13H24O12Y — CID 58731862

IUPAC2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium
SMILESCCC(O)(COO)C(O)COOCOC(=O)C(O)C(O)(CC)C(=O)O.[Y]
InChIInChI=1S/C13H24O12.Y/c1-3-12(19,6-23-21)8(14)5-24-25-7-22-10(16)9(15)13(20,4-2)11(17)18;/h8-9,14-15,19-21H,3-7H2,1-2H3,(H,17,18);
InChIKeyLNEMLPKDHKVNEB-UHFFFAOYSA-N
MW461.23 g/mol
LogP-1.99
Rot. Bonds13

About 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium

2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium (PubChem CID 58731862) has the molecular formula C13H24O12Y and a molecular weight of 461.23 g/mol. Its IUPAC name is 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium.

Molecular Properties

Compound Name2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium
PubChem CID58731862
Molecular FormulaC13H24O12Y
Molecular Weight461.23 g/mol
Exact Mass461.03
IUPAC Name2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium
SMILESCCC(O)(COO)C(O)COOCOC(=O)C(O)C(O)(CC)C(=O)O.[Y]
InChIInChI=1S/C13H24O12.Y/c1-3-12(19,6-23-21)8(14)5-24-25-7-22-10(16)9(15)13(20,4-2)11(17)18;/h8-9,14-15,19-21H,3-7H2,1-2H3,(H,17,18);
InChIKeyLNEMLPKDHKVNEB-UHFFFAOYSA-N
XLogP-1.99
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500461.23
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(1,2-Dihydroxypropoxy)propane-1,2,3-tricarboxylic acid
CID 91225478
Ethanol lactate succinate
CID 129718009
Glycerol acetate citrate succinate
CID 129761839
Tris(1-hydroxypropyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 23195941
3-[1,4-Dioxo-1,4-di(propan-2-yloxy)butan-2-yl]oxycarbonyl-3-hydroxypentanoic acid
CID 53964740
Diisopropyl ethylmalate
CID 54116570
3-(Hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid
CID 57270869
4-Ethoxy-2-ethyl-2,3-dihydroxy-4-oxobutanoic acid
CID 57278675
2-[2-[(3,4-Dicarboxy-3,4-dihydroxybutyl)peroxymethoxy]-2-oxoethyl]-2,3-dihydroxybutanedioic acid
CID 58644831
Calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate
CID 58731860
3-[[2-(Carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid
CID 58731861
Bis(2-ethyl-3-hydroxybutanedioic acid);yttrium
CID 59309351

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium?
The IUPAC name of 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium (CID 58731862) is 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium.
What is the SMILES notation for 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium?
The canonical SMILES for 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium is CCC(O)(COO)C(O)COOCOC(=O)C(O)C(O)(CC)C(=O)O.[Y].
What is the InChIKey of 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium?
The InChIKey is LNEMLPKDHKVNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O12.Y/c1-3-12(19,6-23-21)8(14)5-24-25-7-22-10(16)9(15)13(20,4-2)11(17)18;/h8-9,14-15,19-21H,3-7H2,1-2H3,(H,17,18);.
What are the key properties of 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium?
2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium has a molecular weight of 461.23 g/mol, XLogP of -1.99, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium is sourced from PubChem (CID 58731862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).