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

C8H2F12O2 — CID 129411141

IUPAC(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid
SMILESO=C(O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+
InChIKeyBKOBFLVYTXYFQZ-OWOJBTEDSA-N
MW358.08 g/mol
LogP4.03
Rot. Bonds5

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

(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid (PubChem CID 129411141) has the molecular formula C8H2F12O2 and a molecular weight of 358.08 g/mol. Its IUPAC name is (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid.

Molecular Properties

Compound Name(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid
PubChem CID129411141
Molecular FormulaC8H2F12O2
Molecular Weight358.08 g/mol
Exact Mass357.99
IUPAC Name(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid
SMILESO=C(O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+
InChIKeyBKOBFLVYTXYFQZ-OWOJBTEDSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.08
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodec-2-enoic acid
CID 71404795
3-(Perfluoropentyl)-3-fluoro-2-propenoic acid
CID 85976247
2H-Perfluoro-2-dodecenoate
CID 138396354
(Z)-8:2 Fluorotelomer unsaturated carboxylic acid
CID 11733192
(Z)-6:2 Fluorotelomer unsaturated carboxylic acid
CID 86290106
5:2 Fluorotelomer unsaturated acid
CID 87586550
(Z)-3,4,4,5,5,6,6,6-Octafluoro-2-hexenoic acid
CID 87587204
uPFOA
CID 13433166
2-Decenoic acid, 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-
CID 101399030
(2E)-4,4,5,5,6,6,6-Heptafluorohex-2-enoic acid
CID 5708519
(E)-8:2 FTUCA
CID 11282540
2H-Perfluoro-2-dodecenoic acid
CID 101674537

Frequently Asked Questions

What is the IUPAC name of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid?
The IUPAC name of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid (CID 129411141) is (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid.
What is the SMILES notation for (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid?
The canonical SMILES for (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid is O=C(O)/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-enoic acid?
The InChIKey is BKOBFLVYTXYFQZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+.
What are the key properties of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid?
(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid has a molecular weight of 358.08 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 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-enoic acid is sourced from PubChem (CID 129411141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).