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

C18H19F17 — CID 6450040

IUPAC(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-9-ene
SMILESCCCCCCCC/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/C18H19F17/c1-2-3-4-5-6-7-8-9-10-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h9-10H,2-8H2,1H3/b10-9+
InChIKeyYDKKPMDGMXMFMV-MDZDMXLPSA-N
MW558.32 g/mol
LogP9.30
Rot. Bonds14

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

(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-9-ene (PubChem CID 6450040) has the molecular formula C18H19F17 and a molecular weight of 558.32 g/mol. Its IUPAC name is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-9-ene.

Molecular Properties

Compound Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-9-ene
PubChem CID6450040
Molecular FormulaC18H19F17
Molecular Weight558.32 g/mol
Exact Mass558.12
IUPAC Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-9-ene
SMILESCCCCCCCC/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/C18H19F17/c1-2-3-4-5-6-7-8-9-10-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h9-10H,2-8H2,1H3/b10-9+
InChIKeyYDKKPMDGMXMFMV-MDZDMXLPSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.32
LogP ≤ 59.30
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-heptadecafluorooctadec-9-ene?
The IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-9-ene (CID 6450040) is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-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-heptadecafluorooctadec-9-ene?
The canonical SMILES for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-9-ene is CCCCCCCC/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-heptadecafluorooctadec-9-ene?
The InChIKey is YDKKPMDGMXMFMV-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H19F17/c1-2-3-4-5-6-7-8-9-10-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h9-10H,2-8H2,1H3/b10-9+.
What are the key properties of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-9-ene?
(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctadec-9-ene has a molecular weight of 558.32 g/mol, XLogP of 9.30, 14 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-heptadecafluorooctadec-9-ene is sourced from PubChem (CID 6450040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).