5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane

C14H12F18O2 — CID 175043633

IUPAC5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane
SMILESCC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F18O2/c1-6(2,3)34-33-5(8(17,18)10(21,22)12(25,26)14(30,31)32)4-7(15,16)9(19,20)11(23,24)13(27,28)29/h5H,4H2,1-3H3
InChIKeyOYEIXJYDZWBOOH-UHFFFAOYSA-N
MW554.21 g/mol
LogP7.43
Rot. Bonds9

About 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane

5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane (PubChem CID 175043633) has the molecular formula C14H12F18O2 and a molecular weight of 554.21 g/mol. Its IUPAC name is 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane.

Molecular Properties

Compound Name5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane
PubChem CID175043633
Molecular FormulaC14H12F18O2
Molecular Weight554.21 g/mol
Exact Mass554.05
IUPAC Name5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane
SMILESCC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F18O2/c1-6(2,3)34-33-5(8(17,18)10(21,22)12(25,26)14(30,31)32)4-7(15,16)9(19,20)11(23,24)13(27,28)29/h5H,4H2,1-3H3
InChIKeyOYEIXJYDZWBOOH-UHFFFAOYSA-N
XLogP7.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.21
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)benzene
CID 175043636
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)benzene
CID 175044031
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene
CID 132512770
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene
CID 132512772
4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide
CID 175048525
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-methyltridecane
CID 59685379
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-nonatriacontafluoro-21-methyldocosane
CID 58527537
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-hexacosafluoro-7-iodotetradecane
CID 138396298
(8R)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
CID 97290812
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyldecane
CID 58901254
CID 123910850
CID 123910850
trimethoxy(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl)silane
CID 87176354

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane?
The IUPAC name of 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane (CID 175043633) is 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane.
What is the SMILES notation for 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane?
The canonical SMILES for 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane is CC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane?
The InChIKey is OYEIXJYDZWBOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F18O2/c1-6(2,3)34-33-5(8(17,18)10(21,22)12(25,26)14(30,31)32)4-7(15,16)9(19,20)11(23,24)13(27,28)29/h5H,4H2,1-3H3.
What are the key properties of 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane?
5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane has a molecular weight of 554.21 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane is sourced from PubChem (CID 175043633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).