[(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate

C11H14Cl6N2O2 — CID 53260517

IUPAC[(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C\C(O/C(=N/[H])C(Cl)(Cl)Cl)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl6N2O2/c1-6(2)7(21-9(19)11(15,16)17)4-3-5-20-8(18)10(12,13)14/h3-4,6-7,18-19H,5H2,1-2H3/b4-3-,18-8+,19-9+
InChIKeyOYOYNLDANQBPEE-LINIOTGESA-N
MW418.96 g/mol
LogP5.30
Rot. Bonds5

About [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate

[(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 53260517) has the molecular formula C11H14Cl6N2O2 and a molecular weight of 418.96 g/mol. Its IUPAC name is [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID53260517
Molecular FormulaC11H14Cl6N2O2
Molecular Weight418.96 g/mol
Exact Mass415.92
IUPAC Name[(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C\C(O/C(=N/[H])C(Cl)(Cl)Cl)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl6N2O2/c1-6(2)7(21-9(19)11(15,16)17)4-3-5-20-8(18)10(12,13)14/h3-4,6-7,18-19H,5H2,1-2H3/b4-3-,18-8+,19-9+
InChIKeyOYOYNLDANQBPEE-LINIOTGESA-N
XLogP5.30
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.96
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate (CID 53260517) is [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C\C(O/C(=N/[H])C(Cl)(Cl)Cl)C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is OYOYNLDANQBPEE-LINIOTGESA-N. The full InChI is InChI=1S/C11H14Cl6N2O2/c1-6(2)7(21-9(19)11(15,16)17)4-3-5-20-8(18)10(12,13)14/h3-4,6-7,18-19H,5H2,1-2H3/b4-3-,18-8+,19-9+.
What are the key properties of [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate?
[(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 418.96 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 53260517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).