(E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid

C6H2F8O2 — CID 162396669

IUPAC(E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid
SMILESO=C(O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F8O2/c7-2(1-3(15)16)4(8,9)5(10,11)6(12,13)14/h1H,(H,15,16)/b2-1+
InChIKeyCMFAKTRZLATJOA-OWOJBTEDSA-N
MW258.06 g/mol
LogP2.76
Rot. Bonds3

About (E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid

(E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid (PubChem CID 162396669) has the molecular formula C6H2F8O2 and a molecular weight of 258.06 g/mol. Its IUPAC name is (E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid.

Molecular Properties

Compound Name(E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid
PubChem CID162396669
Molecular FormulaC6H2F8O2
Molecular Weight258.06 g/mol
Exact Mass257.99
IUPAC Name(E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid
SMILESO=C(O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F8O2/c7-2(1-3(15)16)4(8,9)5(10,11)6(12,13)14/h1H,(H,15,16)/b2-1+
InChIKeyCMFAKTRZLATJOA-OWOJBTEDSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 52.76
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)-3,4,4,4-Tetrafluoro-2-butenoic acid
CID 23116759
(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
(2E)-3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-2-octenoic acid
CID 129411141
(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)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid?
The IUPAC name of (E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid (CID 162396669) is (E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid.
What is the SMILES notation for (E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid?
The canonical SMILES for (E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid is O=C(O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid?
The InChIKey is CMFAKTRZLATJOA-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H2F8O2/c7-2(1-3(15)16)4(8,9)5(10,11)6(12,13)14/h1H,(H,15,16)/b2-1+.
What are the key properties of (E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid?
(E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid has a molecular weight of 258.06 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid is sourced from PubChem (CID 162396669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).