(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene

C16H18F13I — CID 11093095

IUPAC(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene
SMILESCCCCCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F13I/c1-2-3-4-5-6-7-8-10(30)9-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9H,2-8H2,1H3/b10-9+
InChIKeyQIGIYQIIOMZJAU-MDZDMXLPSA-N
MW584.20 g/mol
LogP8.79
Rot. Bonds12

About (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene

(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene (PubChem CID 11093095) has the molecular formula C16H18F13I and a molecular weight of 584.20 g/mol. Its IUPAC name is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene.

Molecular Properties

Compound Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene
PubChem CID11093095
Molecular FormulaC16H18F13I
Molecular Weight584.20 g/mol
Exact Mass584.02
IUPAC Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene
SMILESCCCCCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F13I/c1-2-3-4-5-6-7-8-10(30)9-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9H,2-8H2,1H3/b10-9+
InChIKeyQIGIYQIIOMZJAU-MDZDMXLPSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.20
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene?
The IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene (CID 11093095) is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene.
What is the SMILES notation for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene?
The canonical SMILES for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene is CCCCCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene?
The InChIKey is QIGIYQIIOMZJAU-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18F13I/c1-2-3-4-5-6-7-8-10(30)9-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9H,2-8H2,1H3/b10-9+.
What are the key properties of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene?
(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene has a molecular weight of 584.20 g/mol, XLogP of 8.79, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene is sourced from PubChem (CID 11093095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).