[(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate

C9H14Cl3NO2 — CID 70676205

IUPAC[(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(O)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO2/c1-6(2)7(14)4-3-5-15-8(13)9(10,11)12/h3-4,6-7,13-14H,5H2,1-2H3/b4-3+,13-8-
InChIKeyCAAVJHLXOMTSOX-ASIDLTKZSA-N
MW274.58 g/mol
LogP2.92
Rot. Bonds4

About [(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate

[(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 70676205) has the molecular formula C9H14Cl3NO2 and a molecular weight of 274.58 g/mol. Its IUPAC name is [(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID70676205
Molecular FormulaC9H14Cl3NO2
Molecular Weight274.58 g/mol
Exact Mass273.01
IUPAC Name[(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(O)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO2/c1-6(2)7(14)4-3-5-15-8(13)9(10,11)12/h3-4,6-7,13-14H,5H2,1-2H3/b4-3+,13-8-
InChIKeyCAAVJHLXOMTSOX-ASIDLTKZSA-N
XLogP2.92
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.58
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate (CID 70676205) is [(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/C(O)C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is CAAVJHLXOMTSOX-ASIDLTKZSA-N. The full InChI is InChI=1S/C9H14Cl3NO2/c1-6(2)7(14)4-3-5-15-8(13)9(10,11)12/h3-4,6-7,13-14H,5H2,1-2H3/b4-3+,13-8-.
What are the key properties of [(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 274.58 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 70676205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).