bis(2-butyl-3-tert-butylperoxydecyl) carbonate

C37H74O7 — CID 177369720

IUPACbis(2-butyl-3-tert-butylperoxydecyl) carbonate
SMILESCCCCCCCC(OOC(C)(C)C)C(CCCC)COC(=O)OCC(CCCC)C(CCCCCCC)OOC(C)(C)C
InChIInChI=1S/C37H74O7/c1-11-15-19-21-23-27-33(41-43-36(5,6)7)31(25-17-13-3)29-39-35(38)40-30-32(26-18-14-4)34(42-44-37(8,9)10)28-24-22-20-16-12-2/h31-34H,11-30H2,1-10H3
InChIKeyADEKDLNHVQEKQL-UHFFFAOYSA-N
MW630.99 g/mol
LogP11.70
Rot. Bonds28

About bis(2-butyl-3-tert-butylperoxydecyl) carbonate

bis(2-butyl-3-tert-butylperoxydecyl) carbonate (PubChem CID 177369720) has the molecular formula C37H74O7 and a molecular weight of 630.99 g/mol. Its IUPAC name is bis(2-butyl-3-tert-butylperoxydecyl) carbonate.

Molecular Properties

Compound Namebis(2-butyl-3-tert-butylperoxydecyl) carbonate
PubChem CID177369720
Molecular FormulaC37H74O7
Molecular Weight630.99 g/mol
Exact Mass630.54
IUPAC Namebis(2-butyl-3-tert-butylperoxydecyl) carbonate
SMILESCCCCCCCC(OOC(C)(C)C)C(CCCC)COC(=O)OCC(CCCC)C(CCCCCCC)OOC(C)(C)C
InChIInChI=1S/C37H74O7/c1-11-15-19-21-23-27-33(41-43-36(5,6)7)31(25-17-13-3)29-39-35(38)40-30-32(26-18-14-4)34(42-44-37(8,9)10)28-24-22-20-16-12-2/h31-34H,11-30H2,1-10H3
InChIKeyADEKDLNHVQEKQL-UHFFFAOYSA-N
XLogP11.70
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.99
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

bis(1-tert-butylperoxyhexadecyl) carbonate
CID 139805779
5-butyl-2-tert-butylperoxydodecaneperoxoic acid
CID 172761427
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
tert-butyl 2-butyloctanoate
CID 141041345
3-(1-tert-butylperoxyethyl)heptanoic acid
CID 175380772
2-butyltetradecanamide
CID 57191211
2-butyldodecanamide
CID 88685822
5-ethylundecan-6-yloxy hydrogen carbonate
CID 87718198
2-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277
5-(tert-butylperoxymethyl)undecane
CID 150085123
2-hexyloctanamide
CID 87302701
2,9-dibutyldecanediamide
CID 141080467

Frequently Asked Questions

What is the IUPAC name of bis(2-butyl-3-tert-butylperoxydecyl) carbonate?
The IUPAC name of bis(2-butyl-3-tert-butylperoxydecyl) carbonate (CID 177369720) is bis(2-butyl-3-tert-butylperoxydecyl) carbonate.
What is the SMILES notation for bis(2-butyl-3-tert-butylperoxydecyl) carbonate?
The canonical SMILES for bis(2-butyl-3-tert-butylperoxydecyl) carbonate is CCCCCCCC(OOC(C)(C)C)C(CCCC)COC(=O)OCC(CCCC)C(CCCCCCC)OOC(C)(C)C.
What is the InChIKey of bis(2-butyl-3-tert-butylperoxydecyl) carbonate?
The InChIKey is ADEKDLNHVQEKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O7/c1-11-15-19-21-23-27-33(41-43-36(5,6)7)31(25-17-13-3)29-39-35(38)40-30-32(26-18-14-4)34(42-44-37(8,9)10)28-24-22-20-16-12-2/h31-34H,11-30H2,1-10H3.
What are the key properties of bis(2-butyl-3-tert-butylperoxydecyl) carbonate?
bis(2-butyl-3-tert-butylperoxydecyl) carbonate has a molecular weight of 630.99 g/mol, XLogP of 11.70, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyl-3-tert-butylperoxydecyl) carbonate is sourced from PubChem (CID 177369720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).