3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene

C14H10F12O — CID 90122598

IUPAC3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene
SMILESC=C(OC(=C)C(F)=C(F)C(F)(F)C(C)(F)F)C(F)=C(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C14H10F12O/c1-5(7(15)9(17)13(23,24)11(3,19)20)27-6(2)8(16)10(18)14(25,26)12(4,21)22/h1-2H2,3-4H3
InChIKeyJOTBPHYYIRTZAY-UHFFFAOYSA-N
MW422.21 g/mol
LogP6.91
Rot. Bonds8

About 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene

3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene (PubChem CID 90122598) has the molecular formula C14H10F12O and a molecular weight of 422.21 g/mol. Its IUPAC name is 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene.

Molecular Properties

Compound Name3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene
PubChem CID90122598
Molecular FormulaC14H10F12O
Molecular Weight422.21 g/mol
Exact Mass422.05
IUPAC Name3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene
SMILESC=C(OC(=C)C(F)=C(F)C(F)(F)C(C)(F)F)C(F)=C(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C14H10F12O/c1-5(7(15)9(17)13(23,24)11(3,19)20)27-6(2)8(16)10(18)14(25,26)12(4,21)22/h1-2H2,3-4H3
InChIKeyJOTBPHYYIRTZAY-UHFFFAOYSA-N
XLogP6.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.21
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,2,2-Tetrafluoroethoxy)cyclohexa-1,3-diene
CID 18427019
3,4,5,5,6,6,6-Heptafluoro-2-(3,4,5,5,6,6,6-heptafluorohexa-1,3-dien-2-yloxy)hexa-1,3-diene
CID 53655104
(Z)-1,1,2,3-tetrafluoro-1-[(Z)-1,1,2,3-tetrafluorohex-2-enoxy]hex-2-ene
CID 88266507
3,4,5,6,6,6-Hexafluoro-2-(3,4,5,6,6,6-hexafluoro-5-methylhexa-1,3-dien-2-yl)oxy-5-methylhexa-1,3-diene
CID 90122674
3,4,5,6,6,6-Hexafluoro-2-(3,4,5,6,6,6-hexafluoro-5-methoxyhexa-1,3-dien-2-yl)oxy-5-methoxyhexa-1,3-diene
CID 90122866
(2E,4E)-1,2,3,4,5,6,7,7,8,8,8-undecafluoro-6-propoxyocta-2,4-diene
CID 122591214
2-Fluoro-3-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 129154753
3-Fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene
CID 134568810
(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene
CID 144160619
(3E,7Z)-3-fluoro-9-methyl-5,6-dimethylidene-2-(trifluoromethoxy)deca-1,3,7,9-tetraene
CID 144480098
ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene
CID 144646521
(3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene
CID 145159682

Frequently Asked Questions

What is the IUPAC name of 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene?
The IUPAC name of 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene (CID 90122598) is 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene.
What is the SMILES notation for 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene?
The canonical SMILES for 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene is C=C(OC(=C)C(F)=C(F)C(F)(F)C(C)(F)F)C(F)=C(F)C(F)(F)C(C)(F)F.
What is the InChIKey of 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene?
The InChIKey is JOTBPHYYIRTZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F12O/c1-5(7(15)9(17)13(23,24)11(3,19)20)27-6(2)8(16)10(18)14(25,26)12(4,21)22/h1-2H2,3-4H3.
What are the key properties of 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene?
3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene has a molecular weight of 422.21 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5,6,6-hexafluoro-2-(3,4,5,5,6,6-hexafluorohepta-1,3-dien-2-yloxy)hepta-1,3-diene is sourced from PubChem (CID 90122598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).