1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene

C20H27F13 — CID 138396323

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene
SMILESCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H27F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13-14H,2-12H2,1H3
InChIKeyFIUWPWXECNIWRB-UHFFFAOYSA-N
MW514.41 g/mol
LogP9.59
Rot. Bonds16

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene (PubChem CID 138396323) has the molecular formula C20H27F13 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene
PubChem CID138396323
Molecular FormulaC20H27F13
Molecular Weight514.41 g/mol
Exact Mass514.19
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene
SMILESCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H27F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13-14H,2-12H2,1H3
InChIKeyFIUWPWXECNIWRB-UHFFFAOYSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 59.59
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 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene (CID 138396323) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene is CCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene?
The InChIKey is FIUWPWXECNIWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13-14H,2-12H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene has a molecular weight of 514.41 g/mol, XLogP of 9.59, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicos-7-ene is sourced from PubChem (CID 138396323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).