tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate

C15H20O16 — CID 141409708

IUPACtris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate
SMILESCC(O)C(=O)OOC(=O)CC(O)(CC(=O)OOC(=O)C(C)O)C(=O)OOC(=O)C(C)O
InChIInChI=1S/C15H20O16/c1-6(16)11(21)28-26-9(19)4-15(25,14(24)31-30-13(23)8(3)18)5-10(20)27-29-12(22)7(2)17/h6-8,16-18,25H,4-5H2,1-3H3
InChIKeyUKOWKKRMGPBANT-UHFFFAOYSA-N
MW456.31 g/mol
LogP-3.36
Rot. Bonds8

About tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate

tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate (PubChem CID 141409708) has the molecular formula C15H20O16 and a molecular weight of 456.31 g/mol. Its IUPAC name is tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate.

Molecular Properties

Compound Nametris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate
PubChem CID141409708
Molecular FormulaC15H20O16
Molecular Weight456.31 g/mol
Exact Mass456.08
IUPAC Nametris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate
SMILESCC(O)C(=O)OOC(=O)CC(O)(CC(=O)OOC(=O)C(C)O)C(=O)OOC(=O)C(C)O
InChIInChI=1S/C15H20O16/c1-6(16)11(21)28-26-9(19)4-15(25,14(24)31-30-13(23)8(3)18)5-10(20)27-29-12(22)7(2)17/h6-8,16-18,25H,4-5H2,1-3H3
InChIKeyUKOWKKRMGPBANT-UHFFFAOYSA-N
XLogP-3.36
TPSA238.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.31
LogP ≤ 5-3.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate
CID 140543046
2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate
CID 154267844
[2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate
CID 133064947
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 90348319
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
CID 22719185
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
CID 138986918
propyl 2-hydroxypropaneperoxoate
CID 91194019
2-hydroxypropanoyl 2-hydroxy-2,3,3-trimethylbutanoate
CID 91039088
2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 59294795

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate?
The IUPAC name of tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate (CID 141409708) is tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate.
What is the SMILES notation for tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate?
The canonical SMILES for tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate is CC(O)C(=O)OOC(=O)CC(O)(CC(=O)OOC(=O)C(C)O)C(=O)OOC(=O)C(C)O.
What is the InChIKey of tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate?
The InChIKey is UKOWKKRMGPBANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O16/c1-6(16)11(21)28-26-9(19)4-15(25,14(24)31-30-13(23)8(3)18)5-10(20)27-29-12(22)7(2)17/h6-8,16-18,25H,4-5H2,1-3H3.
What are the key properties of tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate?
tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate has a molecular weight of 456.31 g/mol, XLogP of -3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate is sourced from PubChem (CID 141409708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).