2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene

C15H9F13O — CID 141482579

IUPAC2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene
SMILESC=CC1=CCC(=COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChIInChI=1S/C15H9F13O/c1-2-8-3-5-9(6-4-8)7-29-15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h2-5,7H,1,6H2
InChIKeyGQSHUVZUWPOAHG-UHFFFAOYSA-N
MW452.21 g/mol
LogP6.66
Rot. Bonds7

About 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene

2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene (PubChem CID 141482579) has the molecular formula C15H9F13O and a molecular weight of 452.21 g/mol. Its IUPAC name is 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene
PubChem CID141482579
Molecular FormulaC15H9F13O
Molecular Weight452.21 g/mol
Exact Mass452.04
IUPAC Name2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene
SMILESC=CC1=CCC(=COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChIInChI=1S/C15H9F13O/c1-2-8-3-5-9(6-4-8)7-29-15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h2-5,7H,1,6H2
InChIKeyGQSHUVZUWPOAHG-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.21
LogP ≤ 56.66
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'}

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Related Compounds

1-Ethyl-2,3,5,6-tetrafluoro-4-prop-1-enoxycyclohexa-1,3-diene
CID 90997546
(3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene
CID 122696450
1-Ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
CID 129166872
1-Ethyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 129209213
1-(2-Methoxyprop-2-enyl)-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 141907017
1-(Difluoromethoxy)-4-ethylcyclohexa-1,3-diene
CID 142123447
1-Ethyl-4-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 142915993
1-(1,1-Difluoroethoxy)-4-ethylcyclohexa-1,3-diene
CID 143526898
1-Ethoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 177970908

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene?
The IUPAC name of 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene (CID 141482579) is 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene.
What is the SMILES notation for 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene?
The canonical SMILES for 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene is C=CC1=CCC(=COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1.
What is the InChIKey of 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene?
The InChIKey is GQSHUVZUWPOAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F13O/c1-2-8-3-5-9(6-4-8)7-29-15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h2-5,7H,1,6H2.
What are the key properties of 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene?
2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene has a molecular weight of 452.21 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxymethylidene)cyclohexa-1,3-diene is sourced from PubChem (CID 141482579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).