10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

C20H21F17S — CID 122593493

IUPAC10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
SMILESC=CCCCC(CCC=C)SCCC(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/C20H21F17S/c1-3-5-7-9-12(8-6-4-2)38-11-10-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h3-4,12H,1-2,5-11H2
InChIKeyRZQGEPMILUTTRK-UHFFFAOYSA-N
MW616.42 g/mol
LogP9.81
Rot. Bonds17

About 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane (PubChem CID 122593493) has the molecular formula C20H21F17S and a molecular weight of 616.42 g/mol. Its IUPAC name is 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane.

Molecular Properties

Compound Name10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
PubChem CID122593493
Molecular FormulaC20H21F17S
Molecular Weight616.42 g/mol
Exact Mass616.11
IUPAC Name10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
SMILESC=CCCCC(CCC=C)SCCC(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/C20H21F17S/c1-3-5-7-9-12(8-6-4-2)38-11-10-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h3-4,12H,1-2,5-11H2
InChIKeyRZQGEPMILUTTRK-UHFFFAOYSA-N
XLogP9.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.42
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane?
The IUPAC name of 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane (CID 122593493) is 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane.
What is the SMILES notation for 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane?
The canonical SMILES for 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane is C=CCCCC(CCC=C)SCCC(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 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane?
The InChIKey is RZQGEPMILUTTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F17S/c1-3-5-7-9-12(8-6-4-2)38-11-10-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h3-4,12H,1-2,5-11H2.
What are the key properties of 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane?
10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane has a molecular weight of 616.42 g/mol, XLogP of 9.81, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane is sourced from PubChem (CID 122593493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).