(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene

C20H23F17 — CID 14400498

IUPAC(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene
SMILESCCCCCCCCCC/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)F
InChIInChI=1S/C20H23F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11-12H,2-10H2,1H3/b12-11+
InChIKeyZFYUUPVIDOJWAX-VAWYXSNFSA-N
MW586.37 g/mol
LogP10.08
Rot. Bonds16

About (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene

(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene (PubChem CID 14400498) has the molecular formula C20H23F17 and a molecular weight of 586.37 g/mol. Its IUPAC name is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene.

Molecular Properties

Compound Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene
PubChem CID14400498
Molecular FormulaC20H23F17
Molecular Weight586.37 g/mol
Exact Mass586.15
IUPAC Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene
SMILESCCCCCCCCCC/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)F
InChIInChI=1S/C20H23F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11-12H,2-10H2,1H3/b12-11+
InChIKeyZFYUUPVIDOJWAX-VAWYXSNFSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.37
LogP ≤ 510.08
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene?
The IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene (CID 14400498) is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene.
What is the SMILES notation for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene?
The canonical SMILES for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene is CCCCCCCCCC/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)F.
What is the InChIKey of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene?
The InChIKey is ZFYUUPVIDOJWAX-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H23F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11-12H,2-10H2,1H3/b12-11+.
What are the key properties of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene?
(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene has a molecular weight of 586.37 g/mol, XLogP of 10.08, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicos-9-ene is sourced from PubChem (CID 14400498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).