[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate

C9H14Cl3NO — CID 21469216

IUPAC[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-8(2,3)5-4-6-14-7(13)9(10,11)12/h4-5,13H,6H2,1-3H3/b5-4+,13-7-
InChIKeyIZDWIYGTLLOUDJ-DJSVTZQYSA-N
MW258.58 g/mol
LogP3.95
Rot. Bonds2

About [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate

[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 21469216) has the molecular formula C9H14Cl3NO and a molecular weight of 258.58 g/mol. Its IUPAC name is [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID21469216
Molecular FormulaC9H14Cl3NO
Molecular Weight258.58 g/mol
Exact Mass257.01
IUPAC Name[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-8(2,3)5-4-6-14-7(13)9(10,11)12/h4-5,13H,6H2,1-3H3/b5-4+,13-7-
InChIKeyIZDWIYGTLLOUDJ-DJSVTZQYSA-N
XLogP3.95
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.58
LogP ≤ 53.95
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 [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate (CID 21469216) is [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/C(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is IZDWIYGTLLOUDJ-DJSVTZQYSA-N. The full InChI is InChI=1S/C9H14Cl3NO/c1-8(2,3)5-4-6-14-7(13)9(10,11)12/h4-5,13H,6H2,1-3H3/b5-4+,13-7-.
What are the key properties of [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 258.58 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 21469216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).