2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate

C23H44O8 — CID 139639655

IUPAC2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
SMILESCC(C)(C)CC(C)(C)OOC(=O)OCCCCCOC(=O)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C23H44O8/c1-20(2,3)16-22(7,8)30-28-18(24)26-14-12-11-13-15-27-19(25)29-31-23(9,10)17-21(4,5)6/h11-17H2,1-10H3
InChIKeyDJLCDTAFWQOYGT-UHFFFAOYSA-N
MW448.60 g/mol
LogP6.76
Rot. Bonds12

About 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate

2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate (PubChem CID 139639655) has the molecular formula C23H44O8 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
PubChem CID139639655
Molecular FormulaC23H44O8
Molecular Weight448.60 g/mol
Exact Mass448.30
IUPAC Name2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
SMILESCC(C)(C)CC(C)(C)OOC(=O)OCCCCCOC(=O)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C23H44O8/c1-20(2,3)16-22(7,8)30-28-18(24)26-14-12-11-13-15-27-19(25)29-31-23(9,10)17-21(4,5)6/h11-17H2,1-10H3
InChIKeyDJLCDTAFWQOYGT-UHFFFAOYSA-N
XLogP6.76
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.76
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-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
CID 139746819
[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
CID 14205159
2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
CID 88797430
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
tert-butylperoxy octyl carbonate
CID 162720099
2-[2-(2,4,4-trimethylpentan-2-yloxyperoxycarbonyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 54172897
2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate
CID 154107476
7-methoxycarbonyloxyheptyl methyl carbonate
CID 162779746
6-methoxycarbonyloxyhexyl methyl carbonate
CID 20656357
6,6-dimethylheptyl nonyl carbonate;ethane
CID 177149018
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate?
The IUPAC name of 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate (CID 139639655) is 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate is CC(C)(C)CC(C)(C)OOC(=O)OCCCCCOC(=O)OOC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate?
The InChIKey is DJLCDTAFWQOYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O8/c1-20(2,3)16-22(7,8)30-28-18(24)26-14-12-11-13-15-27-19(25)29-31-23(9,10)17-21(4,5)6/h11-17H2,1-10H3.
What are the key properties of 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate?
2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate has a molecular weight of 448.60 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate is sourced from PubChem (CID 139639655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).