(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal

C8H2F12O — CID 162396673

IUPAC(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal
SMILESO=C/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F12O/c9-3(1-2-21)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1-2H/b3-1+
InChIKeyIRFCYNBOXLFPAS-HNQUOIGGSA-N
MW342.08 g/mol
LogP4.14
Rot. Bonds5

About (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal

(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal (PubChem CID 162396673) has the molecular formula C8H2F12O and a molecular weight of 342.08 g/mol. Its IUPAC name is (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal.

Molecular Properties

Compound Name(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal
PubChem CID162396673
Molecular FormulaC8H2F12O
Molecular Weight342.08 g/mol
Exact Mass341.99
IUPAC Name(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal
SMILESO=C/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F12O/c9-3(1-2-21)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1-2H/b3-1+
InChIKeyIRFCYNBOXLFPAS-HNQUOIGGSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.08
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodec-2-enal
CID 20111612
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooct-2-enal
CID 85649173
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodec-2-enal
CID 71371142
(E)-8:2 Fluorotelomer unsaturated aldehyde
CID 92017308
(Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enal
CID 146171041
(Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal
CID 146171053
(E)-4:2 Fluorotelomer unsaturated aldehyde
CID 162396670
3-(Perfluoroheptyl)-(E)-propenal
CID 165362592
(2Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Icosafluorododec-2-enal
CID 20111613
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Icosafluorododec-2-enal
CID 73663132
3,4,4,5,5,6,6,6aOctafluorohexa2aenal
CID 85649170
(Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tetracosafluorotetradec-2-enal
CID 146171110

Frequently Asked Questions

What is the IUPAC name of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal?
The IUPAC name of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal (CID 162396673) is (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal.
What is the SMILES notation for (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal?
The canonical SMILES for (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal is O=C/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal?
The InChIKey is IRFCYNBOXLFPAS-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H2F12O/c9-3(1-2-21)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1-2H/b3-1+.
What are the key properties of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal?
(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal has a molecular weight of 342.08 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal is sourced from PubChem (CID 162396673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).