[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate

C23H44O8 — CID 14205159

IUPAC[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
SMILESCC(C)(C)CC(C)(C)OOC(=O)OCC(C)(C)COC(=O)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C23H44O8/c1-19(2,3)13-22(9,10)30-28-17(24)26-15-21(7,8)16-27-18(25)29-31-23(11,12)14-20(4,5)6/h13-16H2,1-12H3
InChIKeySSHJLEJFLCTXCD-UHFFFAOYSA-N
MW448.60 g/mol
LogP6.61
Rot. Bonds10

About [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate

[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate (PubChem CID 14205159) has the molecular formula C23H44O8 and a molecular weight of 448.60 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
PubChem CID14205159
Molecular FormulaC23H44O8
Molecular Weight448.60 g/mol
Exact Mass448.30
IUPAC Name[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
SMILESCC(C)(C)CC(C)(C)OOC(=O)OCC(C)(C)COC(=O)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C23H44O8/c1-19(2,3)13-22(9,10)30-28-17(24)26-15-21(7,8)16-27-18(25)29-31-23(11,12)14-20(4,5)6/h13-16H2,1-12H3
InChIKeySSHJLEJFLCTXCD-UHFFFAOYSA-N
XLogP6.61
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.61
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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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate?
The IUPAC name of [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate (CID 14205159) is [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate.
What is the SMILES notation for [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate?
The canonical SMILES for [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate is CC(C)(C)CC(C)(C)OOC(=O)OCC(C)(C)COC(=O)OOC(C)(C)CC(C)(C)C.
What is the InChIKey of [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate?
The InChIKey is SSHJLEJFLCTXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O8/c1-19(2,3)13-22(9,10)30-28-17(24)26-15-21(7,8)16-27-18(25)29-31-23(11,12)14-20(4,5)6/h13-16H2,1-12H3.
What are the key properties of [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate?
[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate has a molecular weight of 448.60 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate is sourced from PubChem (CID 14205159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).