bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate

C16H20O8 — CID 88841429

IUPACbis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate
SMILESO=C(/C=C(/C(=O)OOCCCO)c1ccccc1)OOCCCO
InChIInChI=1S/C16H20O8/c17-8-4-10-21-23-15(19)12-14(13-6-2-1-3-7-13)16(20)24-22-11-5-9-18/h1-3,6-7,12,17-18H,4-5,8-11H2/b14-12+
InChIKeyVTVSVSWMTGILTQ-WYMLVPIESA-N
MW340.33 g/mol
LogP0.78
Rot. Bonds11

About bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate

bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate (PubChem CID 88841429) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate.

Molecular Properties

Compound Namebis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate
PubChem CID88841429
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namebis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate
SMILESO=C(/C=C(/C(=O)OOCCCO)c1ccccc1)OOCCCO
InChIInChI=1S/C16H20O8/c17-8-4-10-21-23-15(19)12-14(13-6-2-1-3-7-13)16(20)24-22-11-5-9-18/h1-3,6-7,12,17-18H,4-5,8-11H2/b14-12+
InChIKeyVTVSVSWMTGILTQ-WYMLVPIESA-N
XLogP0.78
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

8-hydroxyoctyl 3-phenylprop-2-eneperoxoate
CID 150010433
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
2-hydroxyethyl (Z)-2,3-diphenylprop-2-enoate
CID 173477816
bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate
CID 175411464
2-hydroxyethyl 3,3-diphenylprop-2-enoate
CID 15648396
octyl 3-phenylprop-2-eneperoxoate
CID 175284164
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
cerium;pentyl benzenecarboperoxoate
CID 159802548
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate?
The IUPAC name of bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate (CID 88841429) is bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate.
What is the SMILES notation for bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate?
The canonical SMILES for bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate is O=C(/C=C(/C(=O)OOCCCO)c1ccccc1)OOCCCO.
What is the InChIKey of bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate?
The InChIKey is VTVSVSWMTGILTQ-WYMLVPIESA-N. The full InChI is InChI=1S/C16H20O8/c17-8-4-10-21-23-15(19)12-14(13-6-2-1-3-7-13)16(20)24-22-11-5-9-18/h1-3,6-7,12,17-18H,4-5,8-11H2/b14-12+.
What are the key properties of bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate?
bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate has a molecular weight of 340.33 g/mol, XLogP of 0.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxypropyl) (E)-2-phenylbut-2-enediperoxoate is sourced from PubChem (CID 88841429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).