ditert-butyl (Z)-but-2-enediperoxoate

C12H20O6 — CID 14454683

IUPACditert-butyl (Z)-but-2-enediperoxoate
SMILESCC(C)(C)OOC(=O)/C=C\C(=O)OOC(C)(C)C
InChIInChI=1S/C12H20O6/c1-11(2,3)17-15-9(13)7-8-10(14)16-18-12(4,5)6/h7-8H,1-6H3/b8-7-
InChIKeyHOPIVVNSWHBBIA-FPLPWBNLSA-N
MW260.29 g/mol
LogP2.09
Rot. Bonds4

About ditert-butyl (Z)-but-2-enediperoxoate

ditert-butyl (Z)-but-2-enediperoxoate (PubChem CID 14454683) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ditert-butyl (Z)-but-2-enediperoxoate.

Molecular Properties

Compound Nameditert-butyl (Z)-but-2-enediperoxoate
PubChem CID14454683
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameditert-butyl (Z)-but-2-enediperoxoate
SMILESCC(C)(C)OOC(=O)/C=C\C(=O)OOC(C)(C)C
InChIInChI=1S/C12H20O6/c1-11(2,3)17-15-9(13)7-8-10(14)16-18-12(4,5)6/h7-8H,1-6H3/b8-7-
InChIKeyHOPIVVNSWHBBIA-FPLPWBNLSA-N
XLogP2.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-O-tert-butyl 4-O-hydroxy but-2-enediperoxoate
CID 123621614
2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
CID 175877677
tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 142376827
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate
CID 142376825
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
dimethyl (Z)-but-2-enediperoxoate
CID 118352709
tert-butyl ethaneperoxoate;N,N-dimethylmethanamine
CID 174490181
ditert-butyl 2-methylpropanediperoxoate
CID 101280540
tert-butyl 2-methylpropaneperoxoate
CID 160633746
2-[(2-methylpropan-2-yl)oxyperoxy]-2-oxoacetic acid
CID 22461779
(2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate
CID 173363176

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (Z)-but-2-enediperoxoate?
The IUPAC name of ditert-butyl (Z)-but-2-enediperoxoate (CID 14454683) is ditert-butyl (Z)-but-2-enediperoxoate.
What is the SMILES notation for ditert-butyl (Z)-but-2-enediperoxoate?
The canonical SMILES for ditert-butyl (Z)-but-2-enediperoxoate is CC(C)(C)OOC(=O)/C=C\C(=O)OOC(C)(C)C.
What is the InChIKey of ditert-butyl (Z)-but-2-enediperoxoate?
The InChIKey is HOPIVVNSWHBBIA-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(2,3)17-15-9(13)7-8-10(14)16-18-12(4,5)6/h7-8H,1-6H3/b8-7-.
What are the key properties of ditert-butyl (Z)-but-2-enediperoxoate?
ditert-butyl (Z)-but-2-enediperoxoate has a molecular weight of 260.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (Z)-but-2-enediperoxoate is sourced from PubChem (CID 14454683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).