ditert-butyl 2-methylpropanediperoxoate

C12H22O6 — CID 101280540

IUPACditert-butyl 2-methylpropanediperoxoate
SMILESCC(C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C12H22O6/c1-8(9(13)15-17-11(2,3)4)10(14)16-18-12(5,6)7/h8H,1-7H3
InChIKeyONGQRGAXMABBGX-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.17
Rot. Bonds4

About ditert-butyl 2-methylpropanediperoxoate

ditert-butyl 2-methylpropanediperoxoate (PubChem CID 101280540) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is ditert-butyl 2-methylpropanediperoxoate.

Molecular Properties

Compound Nameditert-butyl 2-methylpropanediperoxoate
PubChem CID101280540
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Nameditert-butyl 2-methylpropanediperoxoate
SMILESCC(C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C12H22O6/c1-8(9(13)15-17-11(2,3)4)10(14)16-18-12(5,6)7/h8H,1-7H3
InChIKeyONGQRGAXMABBGX-UHFFFAOYSA-N
XLogP2.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methylpropaneperoxoate
CID 160633746
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
ditert-butyl 2-ethyl-5-methylhexanediperoxoate
CID 101280577
ditert-butyl 2-methylheptanediperoxoate
CID 101280560
tert-butyl N-aminocarbamoperoxoate
CID 87183092
(E)-2-tert-butylperoxybut-2-enedioate
CID 22494407
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
ditert-butyl (Z)-but-2-enediperoxoate
CID 14454683
CID 102504772
CID 102504772
tert-butyl ethaneperoxoate;N,N-dimethylmethanamine
CID 174490181

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methylpropanediperoxoate?
The IUPAC name of ditert-butyl 2-methylpropanediperoxoate (CID 101280540) is ditert-butyl 2-methylpropanediperoxoate.
What is the SMILES notation for ditert-butyl 2-methylpropanediperoxoate?
The canonical SMILES for ditert-butyl 2-methylpropanediperoxoate is CC(C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C.
What is the InChIKey of ditert-butyl 2-methylpropanediperoxoate?
The InChIKey is ONGQRGAXMABBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-8(9(13)15-17-11(2,3)4)10(14)16-18-12(5,6)7/h8H,1-7H3.
What are the key properties of ditert-butyl 2-methylpropanediperoxoate?
ditert-butyl 2-methylpropanediperoxoate has a molecular weight of 262.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methylpropanediperoxoate is sourced from PubChem (CID 101280540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).