carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate

C16H28O8 — CID 91559865

IUPACcarboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate
SMILESCCCCC1CCCCC1(CCCC)OC(=O)OOOOC(=O)O
InChIInChI=1S/C16H28O8/c1-3-5-9-13-10-7-8-12-16(13,11-6-4-2)20-15(19)22-24-23-21-14(17)18/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyOOAJSUFYKYWXFQ-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.92
Rot. Bonds10

About carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate

carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate (PubChem CID 91559865) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate.

Molecular Properties

Compound Namecarboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate
PubChem CID91559865
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Namecarboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate
SMILESCCCCC1CCCCC1(CCCC)OC(=O)OOOOC(=O)O
InChIInChI=1S/C16H28O8/c1-3-5-9-13-10-7-8-12-16(13,11-6-4-2)20-15(19)22-24-23-21-14(17)18/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyOOAJSUFYKYWXFQ-UHFFFAOYSA-N
XLogP4.92
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate?
The IUPAC name of carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate (CID 91559865) is carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate.
What is the SMILES notation for carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate?
The canonical SMILES for carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate is CCCCC1CCCCC1(CCCC)OC(=O)OOOOC(=O)O.
What is the InChIKey of carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate?
The InChIKey is OOAJSUFYKYWXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O8/c1-3-5-9-13-10-7-8-12-16(13,11-6-4-2)20-15(19)22-24-23-21-14(17)18/h13H,3-12H2,1-2H3,(H,17,18).
What are the key properties of carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate?
carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate has a molecular weight of 348.39 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate is sourced from PubChem (CID 91559865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).