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

C8H10Cl3NO — CID 10514333

IUPAC[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-5,12H,6H2,1H3/b3-2+,5-4+,12-7-
InChIKeyGCLXNGVMIPXLDJ-UAJIGUHOSA-N
MW242.53 g/mol
LogP3.48
Rot. Bonds3

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

[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate (PubChem CID 10514333) has the molecular formula C8H10Cl3NO and a molecular weight of 242.53 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate
PubChem CID10514333
Molecular FormulaC8H10Cl3NO
Molecular Weight242.53 g/mol
Exact Mass240.98
IUPAC Name[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-5,12H,6H2,1H3/b3-2+,5-4+,12-7-
InChIKeyGCLXNGVMIPXLDJ-UAJIGUHOSA-N
XLogP3.48
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.53
LogP ≤ 53.48
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'}

Analyze [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

trans-2-Butenyl trichloroacetimidate
CID 10878581
Ethanimidic acid, 2,2,2-trichloro-, 3-methyl-2-butenyl ester
CID 11401983
[(Z)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 11345570
[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 13225934
4-(2,2,2-Trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate
CID 72725874
[(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 135042340
[(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 21469204
4-Methylhexa-2,4-dienyl 2,2,2-trichloroethanimidate
CID 53677974
But-2-enyl 2,2,2-trichloroethanimidate
CID 53871141
[(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane
CID 67860813
Dichloromethane;3-methylbut-2-enyl 2,2,2-trichloroethanimidate
CID 88470638
[(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 155736478

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate (CID 10514333) is [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/C=C/C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
The InChIKey is GCLXNGVMIPXLDJ-UAJIGUHOSA-N. The full InChI is InChI=1S/C8H10Cl3NO/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-5,12H,6H2,1H3/b3-2+,5-4+,12-7-.
What are the key properties of [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate has a molecular weight of 242.53 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10514333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).