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

C8H12Cl3NO2 — CID 70676369

IUPAC[(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(C)(C)O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO2/c1-7(2,13)4-3-5-14-6(12)8(9,10)11/h3-4,12-13H,5H2,1-2H3/b4-3+,12-6-
InChIKeyYYAXANOSFDXILG-JIJKKIFDSA-N
MW260.55 g/mol
LogP2.68
Rot. Bonds3

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

[(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 70676369) has the molecular formula C8H12Cl3NO2 and a molecular weight of 260.55 g/mol. Its IUPAC name is [(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID70676369
Molecular FormulaC8H12Cl3NO2
Molecular Weight260.55 g/mol
Exact Mass258.99
IUPAC Name[(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(C)(C)O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO2/c1-7(2,13)4-3-5-14-6(12)8(9,10)11/h3-4,12-13H,5H2,1-2H3/b4-3+,12-6-
InChIKeyYYAXANOSFDXILG-JIJKKIFDSA-N
XLogP2.68
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.55
LogP ≤ 52.68
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-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate (CID 70676369) is [(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/C(C)(C)O)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is YYAXANOSFDXILG-JIJKKIFDSA-N. The full InChI is InChI=1S/C8H12Cl3NO2/c1-7(2,13)4-3-5-14-6(12)8(9,10)11/h3-4,12-13H,5H2,1-2H3/b4-3+,12-6-.
What are the key properties of [(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 260.55 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 70676369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).