(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate

C30H58O13 — CID 18913350

IUPAC(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate
SMILESCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(=O)OCCOCCOC(=O)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
InChIInChI=1S/C30H58O13/c1-25(2,3)38-42-29(11,12)17-15-27(7,8)40-36-23(31)34-21-19-33-20-22-35-24(32)37-41-28(9,10)16-18-30(13,14)43-39-26(4,5)6/h15-22H2,1-14H3
InChIKeyLLXYLWJARLRPPT-UHFFFAOYSA-N
MW626.78 g/mol
LogP7.34
Rot. Bonds20

About (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate

(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate (PubChem CID 18913350) has the molecular formula C30H58O13 and a molecular weight of 626.78 g/mol. Its IUPAC name is (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate.

Molecular Properties

Compound Name(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate
PubChem CID18913350
Molecular FormulaC30H58O13
Molecular Weight626.78 g/mol
Exact Mass626.39
IUPAC Name(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate
SMILESCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(=O)OCCOCCOC(=O)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
InChIInChI=1S/C30H58O13/c1-25(2,3)38-42-29(11,12)17-15-27(7,8)40-36-23(31)34-21-19-33-20-22-35-24(32)37-41-28(9,10)16-18-30(13,14)43-39-26(4,5)6/h15-22H2,1-14H3
InChIKeyLLXYLWJARLRPPT-UHFFFAOYSA-N
XLogP7.34
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
CID 102394219
2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
CID 139746819
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
CID 139639655
tert-butylperoxy propyl carbonate
CID 22326011
tert-butyl 2-[2-[2-[2-(2-tert-butylperoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethaneperoxoate
CID 139692789
2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane
CID 58986388
2-[2-(2,4,4-trimethylpentan-2-yloxyperoxycarbonyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 54172897
2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
CID 19694798
2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate
CID 159820544
carboxyoxy 2-(2-methoxyethoxy)ethyl carbonate
CID 118305942

Frequently Asked Questions

What is the IUPAC name of (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate?
The IUPAC name of (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate (CID 18913350) is (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate.
What is the SMILES notation for (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate?
The canonical SMILES for (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate is CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(=O)OCCOCCOC(=O)OOC(C)(C)CCC(C)(C)OOC(C)(C)C.
What is the InChIKey of (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate?
The InChIKey is LLXYLWJARLRPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O13/c1-25(2,3)38-42-29(11,12)17-15-27(7,8)40-36-23(31)34-21-19-33-20-22-35-24(32)37-41-28(9,10)16-18-30(13,14)43-39-26(4,5)6/h15-22H2,1-14H3.
What are the key properties of (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate?
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate has a molecular weight of 626.78 g/mol, XLogP of 7.34, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate is sourced from PubChem (CID 18913350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).