bis(1-tert-butylperoxyhexadecyl) carbonate

C41H82O7 — CID 139805779

IUPACbis(1-tert-butylperoxyhexadecyl) carbonate
SMILESCCCCCCCCCCCCCCCC(OOC(C)(C)C)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(C)(C)C
InChIInChI=1S/C41H82O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(45-47-40(3,4)5)43-39(42)44-38(46-48-41(6,7)8)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h37-38H,9-36H2,1-8H3
InChIKeySEQWOLCDXOWRMB-UHFFFAOYSA-N
MW687.10 g/mol
LogP14.25
Rot. Bonds34

About bis(1-tert-butylperoxyhexadecyl) carbonate

bis(1-tert-butylperoxyhexadecyl) carbonate (PubChem CID 139805779) has the molecular formula C41H82O7 and a molecular weight of 687.10 g/mol. Its IUPAC name is bis(1-tert-butylperoxyhexadecyl) carbonate.

Molecular Properties

Compound Namebis(1-tert-butylperoxyhexadecyl) carbonate
PubChem CID139805779
Molecular FormulaC41H82O7
Molecular Weight687.10 g/mol
Exact Mass686.61
IUPAC Namebis(1-tert-butylperoxyhexadecyl) carbonate
SMILESCCCCCCCCCCCCCCCC(OOC(C)(C)C)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(C)(C)C
InChIInChI=1S/C41H82O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(45-47-40(3,4)5)43-39(42)44-38(46-48-41(6,7)8)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h37-38H,9-36H2,1-8H3
InChIKeySEQWOLCDXOWRMB-UHFFFAOYSA-N
XLogP14.25
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.10
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-acetyloxytetradecyl acetate
CID 88785738
bis(2-butyl-3-tert-butylperoxydecyl) carbonate
CID 177369720
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
tert-butyl nonadecan-10-yl carbonate
CID 176728212
1-propanoyloxyoctadecyl propanoate
CID 154386000
bis(1-hydroxydodecyl) carbonate
CID 141306739
1-[1-(4-ethylbenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-ethylbenzenecarboperoxoate
CID 139901176
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butylperoxyhexadecyl) carbonate?
The IUPAC name of bis(1-tert-butylperoxyhexadecyl) carbonate (CID 139805779) is bis(1-tert-butylperoxyhexadecyl) carbonate.
What is the SMILES notation for bis(1-tert-butylperoxyhexadecyl) carbonate?
The canonical SMILES for bis(1-tert-butylperoxyhexadecyl) carbonate is CCCCCCCCCCCCCCCC(OOC(C)(C)C)OC(=O)OC(CCCCCCCCCCCCCCC)OOC(C)(C)C.
What is the InChIKey of bis(1-tert-butylperoxyhexadecyl) carbonate?
The InChIKey is SEQWOLCDXOWRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(45-47-40(3,4)5)43-39(42)44-38(46-48-41(6,7)8)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h37-38H,9-36H2,1-8H3.
What are the key properties of bis(1-tert-butylperoxyhexadecyl) carbonate?
bis(1-tert-butylperoxyhexadecyl) carbonate has a molecular weight of 687.10 g/mol, XLogP of 14.25, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butylperoxyhexadecyl) carbonate is sourced from PubChem (CID 139805779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).