3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane

C18H36F2O4 — CID 121271017

IUPAC3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane
SMILESCCCC(F)OOC(C)(CC)CCC(C)(CC)OOC(F)CCC
InChIInChI=1S/C18H36F2O4/c1-7-11-15(19)21-23-17(5,9-3)13-14-18(6,10-4)24-22-16(20)12-8-2/h15-16H,7-14H2,1-6H3
InChIKeyVRGDJRQKIVMYEP-UHFFFAOYSA-N
MW354.48 g/mol
LogP6.19
Rot. Bonds15

About 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane

3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane (PubChem CID 121271017) has the molecular formula C18H36F2O4 and a molecular weight of 354.48 g/mol. Its IUPAC name is 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane.

Molecular Properties

Compound Name3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane
PubChem CID121271017
Molecular FormulaC18H36F2O4
Molecular Weight354.48 g/mol
Exact Mass354.26
IUPAC Name3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane
SMILESCCCC(F)OOC(C)(CC)CCC(C)(CC)OOC(F)CCC
InChIInChI=1S/C18H36F2O4/c1-7-11-15(19)21-23-17(5,9-3)13-14-18(6,10-4)24-22-16(20)12-8-2/h15-16H,7-14H2,1-6H3
InChIKeyVRGDJRQKIVMYEP-UHFFFAOYSA-N
XLogP6.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane?
The IUPAC name of 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane (CID 121271017) is 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane.
What is the SMILES notation for 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane?
The canonical SMILES for 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane is CCCC(F)OOC(C)(CC)CCC(C)(CC)OOC(F)CCC.
What is the InChIKey of 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane?
The InChIKey is VRGDJRQKIVMYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F2O4/c1-7-11-15(19)21-23-17(5,9-3)13-14-18(6,10-4)24-22-16(20)12-8-2/h15-16H,7-14H2,1-6H3.
What are the key properties of 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane?
3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane has a molecular weight of 354.48 g/mol, XLogP of 6.19, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1-fluorobutylperoxy)-3,6-dimethyloctane is sourced from PubChem (CID 121271017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).