ditert-butyl 2-methyl-2-pentylpropanediperoxoate

C17H32O6 — CID 101280574

IUPACditert-butyl 2-methyl-2-pentylpropanediperoxoate
SMILESCCCCCC(C)(C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C17H32O6/c1-9-10-11-12-17(8,13(18)20-22-15(2,3)4)14(19)21-23-16(5,6)7/h9-12H2,1-8H3
InChIKeyUZNVMPULWWECOY-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.12
Rot. Bonds8

About ditert-butyl 2-methyl-2-pentylpropanediperoxoate

ditert-butyl 2-methyl-2-pentylpropanediperoxoate (PubChem CID 101280574) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is ditert-butyl 2-methyl-2-pentylpropanediperoxoate.

Molecular Properties

Compound Nameditert-butyl 2-methyl-2-pentylpropanediperoxoate
PubChem CID101280574
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Nameditert-butyl 2-methyl-2-pentylpropanediperoxoate
SMILESCCCCCC(C)(C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C17H32O6/c1-9-10-11-12-17(8,13(18)20-22-15(2,3)4)14(19)21-23-16(5,6)7/h9-12H2,1-8H3
InChIKeyUZNVMPULWWECOY-UHFFFAOYSA-N
XLogP4.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethaneperoxoate;hexane
CID 175444597
2-heptyl-2-methylpropanedioic acid
CID 89147986
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
2-tert-butylperoxy-2-methylheptane
CID 21475586
2,2-dimethyldocosanoic acid
CID 23471202
tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
tert-butyl 2,2-diaminooctanoate
CID 88654355
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methyl-2-pentylpropanediperoxoate?
The IUPAC name of ditert-butyl 2-methyl-2-pentylpropanediperoxoate (CID 101280574) is ditert-butyl 2-methyl-2-pentylpropanediperoxoate.
What is the SMILES notation for ditert-butyl 2-methyl-2-pentylpropanediperoxoate?
The canonical SMILES for ditert-butyl 2-methyl-2-pentylpropanediperoxoate is CCCCCC(C)(C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C.
What is the InChIKey of ditert-butyl 2-methyl-2-pentylpropanediperoxoate?
The InChIKey is UZNVMPULWWECOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-9-10-11-12-17(8,13(18)20-22-15(2,3)4)14(19)21-23-16(5,6)7/h9-12H2,1-8H3.
What are the key properties of ditert-butyl 2-methyl-2-pentylpropanediperoxoate?
ditert-butyl 2-methyl-2-pentylpropanediperoxoate has a molecular weight of 332.44 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methyl-2-pentylpropanediperoxoate is sourced from PubChem (CID 101280574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).