ditert-butyl 2-methylheptanediperoxoate

C16H30O6 — CID 101280560

IUPACditert-butyl 2-methylheptanediperoxoate
SMILESCC(CCCCC(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C16H30O6/c1-12(14(18)20-22-16(5,6)7)10-8-9-11-13(17)19-21-15(2,3)4/h12H,8-11H2,1-7H3
InChIKeyWMPLOURIIRKYRX-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.73
Rot. Bonds8

About ditert-butyl 2-methylheptanediperoxoate

ditert-butyl 2-methylheptanediperoxoate (PubChem CID 101280560) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is ditert-butyl 2-methylheptanediperoxoate.

Molecular Properties

Compound Nameditert-butyl 2-methylheptanediperoxoate
PubChem CID101280560
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Nameditert-butyl 2-methylheptanediperoxoate
SMILESCC(CCCCC(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C16H30O6/c1-12(14(18)20-22-16(5,6)7)10-8-9-11-13(17)19-21-15(2,3)4/h12H,8-11H2,1-7H3
InChIKeyWMPLOURIIRKYRX-UHFFFAOYSA-N
XLogP3.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl dodecanediperoxoate
CID 56843822
ditert-butyl 2-ethyl-5-methylhexanediperoxoate
CID 101280577
CID 102504772
CID 102504772
dimethyl 2-methylnonanedioate
CID 560319
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890
ditert-butyl 2-methylpropanediperoxoate
CID 101280540
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate
CID 71357143
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methylheptanediperoxoate?
The IUPAC name of ditert-butyl 2-methylheptanediperoxoate (CID 101280560) is ditert-butyl 2-methylheptanediperoxoate.
What is the SMILES notation for ditert-butyl 2-methylheptanediperoxoate?
The canonical SMILES for ditert-butyl 2-methylheptanediperoxoate is CC(CCCCC(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C.
What is the InChIKey of ditert-butyl 2-methylheptanediperoxoate?
The InChIKey is WMPLOURIIRKYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-12(14(18)20-22-16(5,6)7)10-8-9-11-13(17)19-21-15(2,3)4/h12H,8-11H2,1-7H3.
What are the key properties of ditert-butyl 2-methylheptanediperoxoate?
ditert-butyl 2-methylheptanediperoxoate has a molecular weight of 318.41 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methylheptanediperoxoate is sourced from PubChem (CID 101280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).