[(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate

C12H20FIO2 — CID 11782816

IUPAC[(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(I)C(C)(C)F
InChIInChI=1S/C12H20FIO2/c1-9(7-8-16-10(2)15)5-6-11(14)12(3,4)13/h7,11H,5-6,8H2,1-4H3/b9-7+
InChIKeyPNNPEQRBSGNQQL-VQHVLOKHSA-N
MW342.19 g/mol
LogP3.83
Rot. Bonds6

About [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate

[(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate (PubChem CID 11782816) has the molecular formula C12H20FIO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate
PubChem CID11782816
Molecular FormulaC12H20FIO2
Molecular Weight342.19 g/mol
Exact Mass342.05
IUPAC Name[(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(I)C(C)(C)F
InChIInChI=1S/C12H20FIO2/c1-9(7-8-16-10(2)15)5-6-11(14)12(3,4)13/h7,11H,5-6,8H2,1-4H3/b9-7+
InChIKeyPNNPEQRBSGNQQL-VQHVLOKHSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate?
The IUPAC name of [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate (CID 11782816) is [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate.
What is the SMILES notation for [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate?
The canonical SMILES for [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC(I)C(C)(C)F.
What is the InChIKey of [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate?
The InChIKey is PNNPEQRBSGNQQL-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H20FIO2/c1-9(7-8-16-10(2)15)5-6-11(14)12(3,4)13/h7,11H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate?
[(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate has a molecular weight of 342.19 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate is sourced from PubChem (CID 11782816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).