bis(butylperoxy) carbonate

C9H18O7 — CID 87894849

IUPACbis(butylperoxy) carbonate
SMILESCCCCOOOC(=O)OOOCCCC
InChIInChI=1S/C9H18O7/c1-3-5-7-11-15-13-9(10)14-16-12-8-6-4-2/h3-8H2,1-2H3
InChIKeyUXAITRLFJPKQLW-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.47
Rot. Bonds10

About bis(butylperoxy) carbonate

bis(butylperoxy) carbonate (PubChem CID 87894849) has the molecular formula C9H18O7 and a molecular weight of 238.24 g/mol. Its IUPAC name is bis(butylperoxy) carbonate.

Molecular Properties

Compound Namebis(butylperoxy) carbonate
PubChem CID87894849
Molecular FormulaC9H18O7
Molecular Weight238.24 g/mol
Exact Mass238.11
IUPAC Namebis(butylperoxy) carbonate
SMILESCCCCOOOC(=O)OOOCCCC
InChIInChI=1S/C9H18O7/c1-3-5-7-11-15-13-9(10)14-16-12-8-6-4-2/h3-8H2,1-2H3
InChIKeyUXAITRLFJPKQLW-UHFFFAOYSA-N
XLogP2.47
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.47
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

butoxyperoxycarbonyl butylperoxy carbonate
CID 87090676
hydroxy octylperoxy carbonate
CID 140560938
butoxy 4,4-dimethylpentaneperoxoate
CID 87448665
dibutyl butanediperoxoate
CID 154146674
butoxy 2-prop-2-enylhexaneperoxoate
CID 174804590
1-butylperoxybutane;hydrogen peroxide
CID 162033267
octoxyperoxy hydrogen carbonate
CID 23448449
1-butylperoxybutane
CID 159275797
2-ethylhexyl 3-methylbutylperoxy carbonate
CID 118456830
1-butylperoxyperoxynonane
CID 90169675
1-butoxyperoxynonane
CID 90110144
decylperoxyperoxy hydrogen carbonate
CID 22639367

Frequently Asked Questions

What is the IUPAC name of bis(butylperoxy) carbonate?
The IUPAC name of bis(butylperoxy) carbonate (CID 87894849) is bis(butylperoxy) carbonate.
What is the SMILES notation for bis(butylperoxy) carbonate?
The canonical SMILES for bis(butylperoxy) carbonate is CCCCOOOC(=O)OOOCCCC.
What is the InChIKey of bis(butylperoxy) carbonate?
The InChIKey is UXAITRLFJPKQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O7/c1-3-5-7-11-15-13-9(10)14-16-12-8-6-4-2/h3-8H2,1-2H3.
What are the key properties of bis(butylperoxy) carbonate?
bis(butylperoxy) carbonate has a molecular weight of 238.24 g/mol, XLogP of 2.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butylperoxy) carbonate is sourced from PubChem (CID 87894849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).