(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene

C20H24F16 — CID 89419217

IUPAC(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene
SMILESC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCC
InChIInChI=1S/C20H24F16/c1-3-5-6-7-8-9-10-12-14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)13(21,22)11-4-2/h4,11H,3,5-10,12H2,1-2H3/b11-4+
InChIKeyZYZQTQCEKPVZST-NYYWCZLTSA-N
MW568.38 g/mol
LogP9.79
Rot. Bonds16

About (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene

(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene (PubChem CID 89419217) has the molecular formula C20H24F16 and a molecular weight of 568.38 g/mol. Its IUPAC name is (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene.

Molecular Properties

Compound Name(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene
PubChem CID89419217
Molecular FormulaC20H24F16
Molecular Weight568.38 g/mol
Exact Mass568.16
IUPAC Name(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene
SMILESC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCC
InChIInChI=1S/C20H24F16/c1-3-5-6-7-8-9-10-12-14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)13(21,22)11-4-2/h4,11H,3,5-10,12H2,1-2H3/b11-4+
InChIKeyZYZQTQCEKPVZST-NYYWCZLTSA-N
XLogP9.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.38
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene with MolForge

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Related Compounds

5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorononadec-3-ene
CID 123318581
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal
CID 11015174
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-1-ene
CID 89419210
3,3,4,4,5,5,6,6-octafluorotridecane
CID 121404861
5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoroheptadecan-1-ol
CID 121403452
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene?
The IUPAC name of (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene (CID 89419217) is (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene.
What is the SMILES notation for (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene?
The canonical SMILES for (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene is C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCC.
What is the InChIKey of (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene?
The InChIKey is ZYZQTQCEKPVZST-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H24F16/c1-3-5-6-7-8-9-10-12-14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)13(21,22)11-4-2/h4,11H,3,5-10,12H2,1-2H3/b11-4+.
What are the key properties of (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene?
(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene has a molecular weight of 568.38 g/mol, XLogP of 9.79, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-2-ene is sourced from PubChem (CID 89419217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).