4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane

C20H38O6 — CID 154714461

IUPAC4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane
SMILESCC(C)(C)C1CCC(OO)(OOC2(OO)CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C20H38O6/c1-17(2,3)15-7-11-19(23-21,12-8-15)25-26-20(24-22)13-9-16(10-14-20)18(4,5)6/h15-16,21-22H,7-14H2,1-6H3
InChIKeyZQRZVHBHJPLIFK-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.78
Rot. Bonds5

About 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane

4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane (PubChem CID 154714461) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane
PubChem CID154714461
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Name4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane
SMILESCC(C)(C)C1CCC(OO)(OOC2(OO)CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C20H38O6/c1-17(2,3)15-7-11-19(23-21,12-8-15)25-26-20(24-22)13-9-16(10-14-20)18(4,5)6/h15-16,21-22H,7-14H2,1-6H3
InChIKeyZQRZVHBHJPLIFK-UHFFFAOYSA-N
XLogP5.78
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane?
The IUPAC name of 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane (CID 154714461) is 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane?
The canonical SMILES for 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane is CC(C)(C)C1CCC(OO)(OOC2(OO)CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane?
The InChIKey is ZQRZVHBHJPLIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6/c1-17(2,3)15-7-11-19(23-21,12-8-15)25-26-20(24-22)13-9-16(10-14-20)18(4,5)6/h15-16,21-22H,7-14H2,1-6H3.
What are the key properties of 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane?
4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane has a molecular weight of 374.52 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-tert-butyl-1-hydroperoxycyclohexyl)peroxy-1-hydroperoxycyclohexane is sourced from PubChem (CID 154714461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).