(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene

C18H23F13 — CID 14364457

IUPAC(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene
SMILESCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+
InChIKeyJJMVDGDNGYCDLM-VAWYXSNFSA-N
MW486.36 g/mol
LogP8.81
Rot. Bonds14

About (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene

(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene (PubChem CID 14364457) has the molecular formula C18H23F13 and a molecular weight of 486.36 g/mol. Its IUPAC name is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene.

Molecular Properties

Compound Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene
PubChem CID14364457
Molecular FormulaC18H23F13
Molecular Weight486.36 g/mol
Exact Mass486.16
IUPAC Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene
SMILESCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+
InChIKeyJJMVDGDNGYCDLM-VAWYXSNFSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 58.81
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-tridecafluorooctadec-7-ene?
The IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene (CID 14364457) is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene.
What is the SMILES notation for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene?
The canonical SMILES for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene is CCCCCCCCCC/C=C/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-tridecafluorooctadec-7-ene?
The InChIKey is JJMVDGDNGYCDLM-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/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-tridecafluorooctadec-7-ene?
(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene has a molecular weight of 486.36 g/mol, XLogP of 8.81, 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-tridecafluorooctadec-7-ene is sourced from PubChem (CID 14364457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).