[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate

C12H18Cl3NO — CID 54603178

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C(/C)CCC=C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO/c1-9(2)5-4-6-10(3)7-8-17-11(16)12(13,14)15/h5,7,16H,4,6,8H2,1-3H3/b10-7-,16-11-
InChIKeyRILLNXNDXDGILZ-PGWBGFSZSA-N
MW298.64 g/mol
LogP5.04
Rot. Bonds5

About [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate

[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate (PubChem CID 54603178) has the molecular formula C12H18Cl3NO and a molecular weight of 298.64 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate
PubChem CID54603178
Molecular FormulaC12H18Cl3NO
Molecular Weight298.64 g/mol
Exact Mass297.05
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C(/C)CCC=C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO/c1-9(2)5-4-6-10(3)7-8-17-11(16)12(13,14)15/h5,7,16H,4,6,8H2,1-3H3/b10-7-,16-11-
InChIKeyRILLNXNDXDGILZ-PGWBGFSZSA-N
XLogP5.04
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate (CID 54603178) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C(/C)CCC=C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate?
The InChIKey is RILLNXNDXDGILZ-PGWBGFSZSA-N. The full InChI is InChI=1S/C12H18Cl3NO/c1-9(2)5-4-6-10(3)7-8-17-11(16)12(13,14)15/h5,7,16H,4,6,8H2,1-3H3/b10-7-,16-11-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate has a molecular weight of 298.64 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 54603178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).