2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate

C22H42O8 — CID 139746819

IUPAC2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
SMILESCCCC(C)(C)OOC(=O)OCCCCCCOC(=O)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C22H42O8/c1-9-14-21(5,6)29-27-18(23)25-15-12-10-11-13-16-26-19(24)28-30-22(7,8)17-20(2,3)4/h9-17H2,1-8H3
InChIKeyOHUSHEJPKQKAJQ-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.51
Rot. Bonds14

About 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate

2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate (PubChem CID 139746819) has the molecular formula C22H42O8 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate.

Molecular Properties

Compound Name2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
PubChem CID139746819
Molecular FormulaC22H42O8
Molecular Weight434.57 g/mol
Exact Mass434.29
IUPAC Name2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
SMILESCCCC(C)(C)OOC(=O)OCCCCCCOC(=O)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C22H42O8/c1-9-14-21(5,6)29-27-18(23)25-15-12-10-11-13-16-26-19(24)28-30-22(7,8)17-20(2,3)4/h9-17H2,1-8H3
InChIKeyOHUSHEJPKQKAJQ-UHFFFAOYSA-N
XLogP6.51
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
CID 139639655
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
CID 14205159
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
tert-butylperoxy octyl carbonate
CID 162720099
6,6-dimethylheptyl nonyl carbonate;ethane
CID 177149018
butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate
CID 21289255
2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid
CID 22750591
2-methylpentan-2-ylperoxy 3-methylpentyl carbonate
CID 156755031
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate
CID 18913350
2-methylheptan-2-yloxy prop-2-enyl carbonate
CID 54006336
2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
CID 88797430

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate?
The IUPAC name of 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate (CID 139746819) is 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate.
What is the SMILES notation for 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate?
The canonical SMILES for 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate is CCCC(C)(C)OOC(=O)OCCCCCCOC(=O)OOC(C)(C)CC(C)(C)C.
What is the InChIKey of 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate?
The InChIKey is OHUSHEJPKQKAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O8/c1-9-14-21(5,6)29-27-18(23)25-15-12-10-11-13-16-26-19(24)28-30-22(7,8)17-20(2,3)4/h9-17H2,1-8H3.
What are the key properties of 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate?
2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate has a molecular weight of 434.57 g/mol, XLogP of 6.51, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate is sourced from PubChem (CID 139746819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).