7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne

C20H19F17 — CID 88639757

IUPAC7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne
SMILESCCCCC#CC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC
InChIInChI=1S/C20H19F17/c1-3-5-7-8-10-12(9-6-4-2)11-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11H,3-7,9H2,1-2H3
InChIKeyVVJHKAZUQMBYLE-UHFFFAOYSA-N
MW582.34 g/mol
LogP9.31
Rot. Bonds12

About 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne

7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne (PubChem CID 88639757) has the molecular formula C20H19F17 and a molecular weight of 582.34 g/mol. Its IUPAC name is 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne.

Molecular Properties

Compound Name7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne
PubChem CID88639757
Molecular FormulaC20H19F17
Molecular Weight582.34 g/mol
Exact Mass582.12
IUPAC Name7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne
SMILESCCCCC#CC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC
InChIInChI=1S/C20H19F17/c1-3-5-7-8-10-12(9-6-4-2)11-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11H,3-7,9H2,1-2H3
InChIKeyVVJHKAZUQMBYLE-UHFFFAOYSA-N
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.34
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne?
The IUPAC name of 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne (CID 88639757) is 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne.
What is the SMILES notation for 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne?
The canonical SMILES for 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne is CCCCC#CC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC.
What is the InChIKey of 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne?
The InChIKey is VVJHKAZUQMBYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F17/c1-3-5-7-8-10-12(9-6-4-2)11-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11H,3-7,9H2,1-2H3.
What are the key properties of 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne?
7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne has a molecular weight of 582.34 g/mol, XLogP of 9.31, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne is sourced from PubChem (CID 88639757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).