[(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate

C9H12Cl3NO — CID 21469204

IUPAC[(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(C)=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO/c1-3-7(2)5-4-6-14-8(13)9(10,11)12/h3-5,13H,6H2,1-2H3/b5-4+,7-3+,13-8-
InChIKeyBEOBDGLMWLELHM-YHSKHZEYSA-N
MW256.56 g/mol
LogP3.87
Rot. Bonds3

About [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate

[(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate (PubChem CID 21469204) has the molecular formula C9H12Cl3NO and a molecular weight of 256.56 g/mol. Its IUPAC name is [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
PubChem CID21469204
Molecular FormulaC9H12Cl3NO
Molecular Weight256.56 g/mol
Exact Mass255.00
IUPAC Name[(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(C)=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO/c1-3-7(2)5-4-6-14-8(13)9(10,11)12/h3-5,13H,6H2,1-2H3/b5-4+,7-3+,13-8-
InChIKeyBEOBDGLMWLELHM-YHSKHZEYSA-N
XLogP3.87
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.56
LogP ≤ 53.87
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate (CID 21469204) is [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/C(C)=C/C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
The InChIKey is BEOBDGLMWLELHM-YHSKHZEYSA-N. The full InChI is InChI=1S/C9H12Cl3NO/c1-3-7(2)5-4-6-14-8(13)9(10,11)12/h3-5,13H,6H2,1-2H3/b5-4+,7-3+,13-8-.
What are the key properties of [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
[(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate has a molecular weight of 256.56 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 21469204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).