(15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene

C17H12F20 — CID 89419263

IUPAC(15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC/C=C/C
InChIInChI=1S/C17H12F20/c1-3-5-6-7-9(20,21)11(24,25)13(28,29)15(32,33)17(36,37)16(34,35)14(30,31)12(26,27)10(22,23)8(18,19)4-2/h3-5H,2,6-7H2,1H3/b5-3+
InChIKeyJSMRBIIMXIGJLG-HWKANZROSA-N
MW596.24 g/mol
LogP8.88
Rot. Bonds13

About (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene

(15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene (PubChem CID 89419263) has the molecular formula C17H12F20 and a molecular weight of 596.24 g/mol. Its IUPAC name is (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene.

Molecular Properties

Compound Name(15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene
PubChem CID89419263
Molecular FormulaC17H12F20
Molecular Weight596.24 g/mol
Exact Mass596.06
IUPAC Name(15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC/C=C/C
InChIInChI=1S/C17H12F20/c1-3-5-6-7-9(20,21)11(24,25)13(28,29)15(32,33)17(36,37)16(34,35)14(30,31)12(26,27)10(22,23)8(18,19)4-2/h3-5H,2,6-7H2,1H3/b5-3+
InChIKeyJSMRBIIMXIGJLG-HWKANZROSA-N
XLogP8.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.24
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene?
The IUPAC name of (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene (CID 89419263) is (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene.
What is the SMILES notation for (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene?
The canonical SMILES for (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene is C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC/C=C/C.
What is the InChIKey of (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene?
The InChIKey is JSMRBIIMXIGJLG-HWKANZROSA-N. The full InChI is InChI=1S/C17H12F20/c1-3-5-6-7-9(20,21)11(24,25)13(28,29)15(32,33)17(36,37)16(34,35)14(30,31)12(26,27)10(22,23)8(18,19)4-2/h3-5H,2,6-7H2,1H3/b5-3+.
What are the key properties of (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene?
(15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene has a molecular weight of 596.24 g/mol, XLogP of 8.88, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene is sourced from PubChem (CID 89419263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).