1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate

C16H30O8 — CID 139754900

IUPAC1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate
SMILESCCCC(CCOC(=O)OOC(C)(C)C)OC(=O)OOC(C)(C)C
InChIInChI=1S/C16H30O8/c1-8-9-12(20-14(18)22-24-16(5,6)7)10-11-19-13(17)21-23-15(2,3)4/h12H,8-11H2,1-7H3
InChIKeyCWCMAMONLWSKQH-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.31
Rot. Bonds8

About 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate

1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate (PubChem CID 139754900) has the molecular formula C16H30O8 and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate.

Molecular Properties

Compound Name1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate
PubChem CID139754900
Molecular FormulaC16H30O8
Molecular Weight350.41 g/mol
Exact Mass350.19
IUPAC Name1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate
SMILESCCCC(CCOC(=O)OOC(C)(C)C)OC(=O)OOC(C)(C)C
InChIInChI=1S/C16H30O8/c1-8-9-12(20-14(18)22-24-16(5,6)7)10-11-19-13(17)21-23-15(2,3)4/h12H,8-11H2,1-7H3
InChIKeyCWCMAMONLWSKQH-UHFFFAOYSA-N
XLogP4.31
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butylperoxy propyl carbonate
CID 22326011
ethane;ethyl heptan-4-yl carbonate
CID 143752690
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
tert-butyl decan-4-yl carbonate
CID 88667315
bis(1-chlorohexan-3-yl) carbonate
CID 88995884
tert-butylperoxy octyl carbonate
CID 162720099
(313C)heptan-4-yl acetate
CID 117065532
5-bromopentyl dodecan-4-yl carbonate
CID 164551944
bis(3-methylhexyl) carbonate
CID 19017004
tert-butyl nonadecan-10-yl carbonate
CID 176728212
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate?
The IUPAC name of 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate (CID 139754900) is 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate.
What is the SMILES notation for 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate?
The canonical SMILES for 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate is CCCC(CCOC(=O)OOC(C)(C)C)OC(=O)OOC(C)(C)C.
What is the InChIKey of 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate?
The InChIKey is CWCMAMONLWSKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O8/c1-8-9-12(20-14(18)22-24-16(5,6)7)10-11-19-13(17)21-23-15(2,3)4/h12H,8-11H2,1-7H3.
What are the key properties of 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate?
1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate has a molecular weight of 350.41 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate is sourced from PubChem (CID 139754900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).