1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene

C18H27F9 — CID 138396293

IUPAC1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene
SMILESCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H27F9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19,20)16(21,22)17(23,24)18(25,26)27/h13-14H,2-12H2,1H3
InChIKeyZHLCQJIGPWWKTA-UHFFFAOYSA-N
MW414.40 g/mol
LogP8.32
Rot. Bonds14

About 1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene

1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene (PubChem CID 138396293) has the molecular formula C18H27F9 and a molecular weight of 414.40 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene
PubChem CID138396293
Molecular FormulaC18H27F9
Molecular Weight414.40 g/mol
Exact Mass414.20
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene
SMILESCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H27F9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19,20)16(21,22)17(23,24)18(25,26)27/h13-14H,2-12H2,1H3
InChIKeyZHLCQJIGPWWKTA-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 58.32
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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Related Compounds

(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadec-7-ene
CID 5708691
(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-ene
CID 5708696
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptadecafluoropentadec-6-ene
CID 10864207
(6E)-8,8,9,9,10,10,11,11,12,12,13,13,13-Tridecafluorotridec-6-ene
CID 11761506
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadec-7-ene
CID 2776160
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetradec-7-ene
CID 2776180
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-nonene
CID 2776255
(7E)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Heptadecafluorohexadec-7-ene
CID 12820302
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundec-2-ene
CID 54240412
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Pentadecafluorotridec-5-ene
CID 54254754
1,1,1,2,2,3,3,4,4-Nonafluorohexadec-5-ene
CID 54256796
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorohexacos-9-ene
CID 72373295

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene (CID 138396293) is 1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene is CCCCCCCCCCCCC=CC(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-nonafluorooctadec-5-ene?
The InChIKey is ZHLCQJIGPWWKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19,20)16(21,22)17(23,24)18(25,26)27/h13-14H,2-12H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene?
1,1,1,2,2,3,3,4,4-nonafluorooctadec-5-ene has a molecular weight of 414.40 g/mol, XLogP of 8.32, 14 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-nonafluorooctadec-5-ene is sourced from PubChem (CID 138396293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).