(1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene

C13H14F9I — CID 88618809

IUPAC(1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene
SMILESCC1C/C=C\CCCC1(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F9I/c1-8-6-4-2-3-5-7-9(8,23)10(14,15)11(16,17)12(18,19)13(20,21)22/h2,4,8H,3,5-7H2,1H3/b4-2-
InChIKeyISUSKFFCTKEGMM-RQOWECAXSA-N
MW468.14 g/mol
LogP6.39
Rot. Bonds3

About (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene

(1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene (PubChem CID 88618809) has the molecular formula C13H14F9I and a molecular weight of 468.14 g/mol. Its IUPAC name is (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene.

Molecular Properties

Compound Name(1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene
PubChem CID88618809
Molecular FormulaC13H14F9I
Molecular Weight468.14 g/mol
Exact Mass468.00
IUPAC Name(1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene
SMILESCC1C/C=C\CCCC1(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F9I/c1-8-6-4-2-3-5-7-9(8,23)10(14,15)11(16,17)12(18,19)13(20,21)22/h2,4,8H,3,5-7H2,1H3/b4-2-
InChIKeyISUSKFFCTKEGMM-RQOWECAXSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.14
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene?
The IUPAC name of (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene (CID 88618809) is (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene.
What is the SMILES notation for (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene?
The canonical SMILES for (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene is CC1C/C=C\CCCC1(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene?
The InChIKey is ISUSKFFCTKEGMM-RQOWECAXSA-N. The full InChI is InChI=1S/C13H14F9I/c1-8-6-4-2-3-5-7-9(8,23)10(14,15)11(16,17)12(18,19)13(20,21)22/h2,4,8H,3,5-7H2,1H3/b4-2-.
What are the key properties of (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene?
(1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene has a molecular weight of 468.14 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5-iodo-4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctene is sourced from PubChem (CID 88618809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).