bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate

C15H18O11 — CID 142330026

IUPACbis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate
SMILESC=C(C)C(=O)OOC(=O)/C=C(\C(=O)OOC(=O)C(=C)C)C(O)C(O)CO
InChIInChI=1S/C15H18O11/c1-7(2)13(20)24-23-11(18)5-9(12(19)10(17)6-16)15(22)26-25-14(21)8(3)4/h5,10,12,16-17,19H,1,3,6H2,2,4H3/b9-5-
InChIKeyPPJSBOIBFGWYMC-UITAMQMPSA-N
MW374.30 g/mol
LogP-1.22
Rot. Bonds7

About bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate

bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate (PubChem CID 142330026) has the molecular formula C15H18O11 and a molecular weight of 374.30 g/mol. Its IUPAC name is bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate.

Molecular Properties

Compound Namebis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate
PubChem CID142330026
Molecular FormulaC15H18O11
Molecular Weight374.30 g/mol
Exact Mass374.08
IUPAC Namebis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate
SMILESC=C(C)C(=O)OOC(=O)/C=C(\C(=O)OOC(=O)C(=C)C)C(O)C(O)CO
InChIInChI=1S/C15H18O11/c1-7(2)13(20)24-23-11(18)5-9(12(19)10(17)6-16)15(22)26-25-14(21)8(3)4/h5,10,12,16-17,19H,1,3,6H2,2,4H3/b9-5-
InChIKeyPPJSBOIBFGWYMC-UITAMQMPSA-N
XLogP-1.22
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.30
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate?
The IUPAC name of bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate (CID 142330026) is bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate.
What is the SMILES notation for bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate?
The canonical SMILES for bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate is C=C(C)C(=O)OOC(=O)/C=C(\C(=O)OOC(=O)C(=C)C)C(O)C(O)CO.
What is the InChIKey of bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate?
The InChIKey is PPJSBOIBFGWYMC-UITAMQMPSA-N. The full InChI is InChI=1S/C15H18O11/c1-7(2)13(20)24-23-11(18)5-9(12(19)10(17)6-16)15(22)26-25-14(21)8(3)4/h5,10,12,16-17,19H,1,3,6H2,2,4H3/b9-5-.
What are the key properties of bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate?
bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate has a molecular weight of 374.30 g/mol, XLogP of -1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate is sourced from PubChem (CID 142330026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).