2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate

C20H38O8 — CID 21289257

IUPAC2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
SMILESCCCCCC(C)(C)OOC(=O)OCCOC(=O)OOC(C)(C)CCCCC
InChIInChI=1S/C20H38O8/c1-7-9-11-13-19(3,4)27-25-17(21)23-15-16-24-18(22)26-28-20(5,6)14-12-10-8-2/h7-16H2,1-6H3
InChIKeyLKUZFWGHATYFMP-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.87
Rot. Bonds15

About 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate

2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate (PubChem CID 21289257) has the molecular formula C20H38O8 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate.

Molecular Properties

Compound Name2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
PubChem CID21289257
Molecular FormulaC20H38O8
Molecular Weight406.52 g/mol
Exact Mass406.26
IUPAC Name2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
SMILESCCCCCC(C)(C)OOC(=O)OCCOC(=O)OOC(C)(C)CCCCC
InChIInChI=1S/C20H38O8/c1-7-9-11-13-19(3,4)27-25-17(21)23-15-16-24-18(22)26-28-20(5,6)14-12-10-8-2/h7-16H2,1-6H3
InChIKeyLKUZFWGHATYFMP-UHFFFAOYSA-N
XLogP5.87
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.87
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-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid
CID 22750591
2-methylheptan-2-yloxy prop-2-enyl carbonate
CID 54006336
2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
CID 139746819
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
(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-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate
CID 23372244
2-methylhexan-2-yl nonaneperoxoate
CID 101276253
tert-butylperoxy octyl carbonate
CID 162720099
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
6,6-dimethylheptyl nonyl carbonate;ethane
CID 177149018
2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
CID 139639655

Frequently Asked Questions

What is the IUPAC name of 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate?
The IUPAC name of 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate (CID 21289257) is 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate.
What is the SMILES notation for 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate?
The canonical SMILES for 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate is CCCCCC(C)(C)OOC(=O)OCCOC(=O)OOC(C)(C)CCCCC.
What is the InChIKey of 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate?
The InChIKey is LKUZFWGHATYFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O8/c1-7-9-11-13-19(3,4)27-25-17(21)23-15-16-24-18(22)26-28-20(5,6)14-12-10-8-2/h7-16H2,1-6H3.
What are the key properties of 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate?
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate has a molecular weight of 406.52 g/mol, XLogP of 5.87, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate is sourced from PubChem (CID 21289257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).