1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane

C6H3F9O2 — CID 118644778

IUPAC1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESC=COOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F9O2/c1-2-16-17-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H,1H2
InChIKeyNMJKYHXQKOIKMN-UHFFFAOYSA-N
MW278.07 g/mol
LogP3.50
Rot. Bonds5

About 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane

1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane (PubChem CID 118644778) has the molecular formula C6H3F9O2 and a molecular weight of 278.07 g/mol. Its IUPAC name is 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane.

Molecular Properties

Compound Name1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
PubChem CID118644778
Molecular FormulaC6H3F9O2
Molecular Weight278.07 g/mol
Exact Mass278.00
IUPAC Name1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESC=COOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F9O2/c1-2-16-17-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H,1H2
InChIKeyNMJKYHXQKOIKMN-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.07
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylperoxy)heptane
CID 139654060
trifluoromethylperoxyethene
CID 87620739
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
CID 18625066
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
5-ethenoxy-1,1,1,2,2,3,3,4,4-nonafluoropentane
CID 57443666
10-ethenoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-icosafluorodecane
CID 19765940
1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane
CID 11325674
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl formate
CID 91152091
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate
CID 91133971
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy sulfamate
CID 91069602
1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
CID 175814235
CID 175811708
CID 175811708

Frequently Asked Questions

What is the IUPAC name of 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The IUPAC name of 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane (CID 118644778) is 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane.
What is the SMILES notation for 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The canonical SMILES for 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane is C=COOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The InChIKey is NMJKYHXQKOIKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F9O2/c1-2-16-17-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H,1H2.
What are the key properties of 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane?
1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane has a molecular weight of 278.07 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylperoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane is sourced from PubChem (CID 118644778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).