(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid

C10H2F16O2 — CID 11282540

IUPAC(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid
SMILESO=C(O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1+
InChIKeyWHZXTVOEGZRRJM-OWOJBTEDSA-N
MW458.09 g/mol
LogP5.30
Rot. Bonds7

About (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid

(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid (PubChem CID 11282540) has the molecular formula C10H2F16O2 and a molecular weight of 458.09 g/mol. Its IUPAC name is (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid.

Molecular Properties

Compound Name(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid
PubChem CID11282540
Molecular FormulaC10H2F16O2
Molecular Weight458.09 g/mol
Exact Mass457.98
IUPAC Name(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid
SMILESO=C(O)/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1+
InChIKeyWHZXTVOEGZRRJM-OWOJBTEDSA-N
XLogP5.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.09
LogP ≤ 55.30
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'}

Analyze (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid with MolForge

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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)-3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-2-octenoic acid
CID 129411141
2H-Perfluoro-2-dodecenoic acid
CID 101674537
(2E)-4,4,5,5,6,6,7,7,8,8,8-Undecafluorooct-2-enoic acid
CID 101567675

Frequently Asked Questions

What is the IUPAC name of (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid?
The IUPAC name of (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid (CID 11282540) is (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid.
What is the SMILES notation for (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid?
The canonical SMILES for (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-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)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid?
The InChIKey is WHZXTVOEGZRRJM-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1+.
What are the key properties of (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid?
(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid has a molecular weight of 458.09 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid is sourced from PubChem (CID 11282540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).