bis[(4-tert-butylcyclohexyl)peroxy] carbonate

C21H38O7 — CID 18972206

IUPACbis[(4-tert-butylcyclohexyl)peroxy] carbonate
SMILESCC(C)(C)C1CCC(OOOC(=O)OOOC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H38O7/c1-20(2,3)15-7-11-17(12-8-15)23-27-25-19(22)26-28-24-18-13-9-16(10-14-18)21(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyGOTLYWRSRLLCJG-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.08
Rot. Bonds6

About bis[(4-tert-butylcyclohexyl)peroxy] carbonate

bis[(4-tert-butylcyclohexyl)peroxy] carbonate (PubChem CID 18972206) has the molecular formula C21H38O7 and a molecular weight of 402.53 g/mol. Its IUPAC name is bis[(4-tert-butylcyclohexyl)peroxy] carbonate.

Molecular Properties

Compound Namebis[(4-tert-butylcyclohexyl)peroxy] carbonate
PubChem CID18972206
Molecular FormulaC21H38O7
Molecular Weight402.53 g/mol
Exact Mass402.26
IUPAC Namebis[(4-tert-butylcyclohexyl)peroxy] carbonate
SMILESCC(C)(C)C1CCC(OOOC(=O)OOOC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H38O7/c1-20(2,3)15-7-11-17(12-8-15)23-27-25-19(22)26-28-24-18-13-9-16(10-14-18)21(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyGOTLYWRSRLLCJG-UHFFFAOYSA-N
XLogP6.08
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 bis[(4-tert-butylcyclohexyl)peroxy] carbonate?
The IUPAC name of bis[(4-tert-butylcyclohexyl)peroxy] carbonate (CID 18972206) is bis[(4-tert-butylcyclohexyl)peroxy] carbonate.
What is the SMILES notation for bis[(4-tert-butylcyclohexyl)peroxy] carbonate?
The canonical SMILES for bis[(4-tert-butylcyclohexyl)peroxy] carbonate is CC(C)(C)C1CCC(OOOC(=O)OOOC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of bis[(4-tert-butylcyclohexyl)peroxy] carbonate?
The InChIKey is GOTLYWRSRLLCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O7/c1-20(2,3)15-7-11-17(12-8-15)23-27-25-19(22)26-28-24-18-13-9-16(10-14-18)21(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of bis[(4-tert-butylcyclohexyl)peroxy] carbonate?
bis[(4-tert-butylcyclohexyl)peroxy] carbonate has a molecular weight of 402.53 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-tert-butylcyclohexyl)peroxy] carbonate is sourced from PubChem (CID 18972206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).