ditert-butyl 2-hexylpropanediperoxoate

C17H32O6 — CID 101280568

IUPACditert-butyl 2-hexylpropanediperoxoate
SMILESCCCCCCC(C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C17H32O6/c1-8-9-10-11-12-13(14(18)20-22-16(2,3)4)15(19)21-23-17(5,6)7/h13H,8-12H2,1-7H3
InChIKeyHFXFBACWCYEHHK-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.12
Rot. Bonds9

About ditert-butyl 2-hexylpropanediperoxoate

ditert-butyl 2-hexylpropanediperoxoate (PubChem CID 101280568) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is ditert-butyl 2-hexylpropanediperoxoate.

Molecular Properties

Compound Nameditert-butyl 2-hexylpropanediperoxoate
PubChem CID101280568
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Nameditert-butyl 2-hexylpropanediperoxoate
SMILESCCCCCCC(C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C17H32O6/c1-8-9-10-11-12-13(14(18)20-22-16(2,3)4)15(19)21-23-17(5,6)7/h13H,8-12H2,1-7H3
InChIKeyHFXFBACWCYEHHK-UHFFFAOYSA-N
XLogP4.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
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

2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
dimethyl 2-dodecylpropanedioate
CID 158514957
didocosyl 2-icosylpropanedioate
CID 139968255
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
diicosyl 2-icosylpropanedioate
CID 139968248
tert-butyl ethaneperoxoate;hexane
CID 175444597
dipropan-2-yl 2-octylpropanedioate
CID 18370785
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
CID 175843062
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl (3S)-3-aminodecanoate
CID 165357180
2-nonacosylpropanedioic acid
CID 19851286
2-icosylpropanedioic acid
CID 11582738

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-hexylpropanediperoxoate?
The IUPAC name of ditert-butyl 2-hexylpropanediperoxoate (CID 101280568) is ditert-butyl 2-hexylpropanediperoxoate.
What is the SMILES notation for ditert-butyl 2-hexylpropanediperoxoate?
The canonical SMILES for ditert-butyl 2-hexylpropanediperoxoate is CCCCCCC(C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C.
What is the InChIKey of ditert-butyl 2-hexylpropanediperoxoate?
The InChIKey is HFXFBACWCYEHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-8-9-10-11-12-13(14(18)20-22-16(2,3)4)15(19)21-23-17(5,6)7/h13H,8-12H2,1-7H3.
What are the key properties of ditert-butyl 2-hexylpropanediperoxoate?
ditert-butyl 2-hexylpropanediperoxoate has a molecular weight of 332.44 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-hexylpropanediperoxoate is sourced from PubChem (CID 101280568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).