[(E)-hept-3-enyl] 2,2,2-trichloroethanimidate

C9H14Cl3NO — CID 6141276

IUPAC[(E)-hept-3-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC/C=C/CCC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h4-5,13H,2-3,6-7H2,1H3/b5-4+,13-8-
InChIKeyGQLYKYYVSXPMBF-YOZMUXFTSA-N
MW258.58 g/mol
LogP4.10
Rot. Bonds5

About [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate

[(E)-hept-3-enyl] 2,2,2-trichloroethanimidate (PubChem CID 6141276) has the molecular formula C9H14Cl3NO and a molecular weight of 258.58 g/mol. Its IUPAC name is [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-hept-3-enyl] 2,2,2-trichloroethanimidate
PubChem CID6141276
Molecular FormulaC9H14Cl3NO
Molecular Weight258.58 g/mol
Exact Mass257.01
IUPAC Name[(E)-hept-3-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC/C=C/CCC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h4-5,13H,2-3,6-7H2,1H3/b5-4+,13-8-
InChIKeyGQLYKYYVSXPMBF-YOZMUXFTSA-N
XLogP4.10
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate (CID 6141276) is [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OCC/C=C/CCC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is GQLYKYYVSXPMBF-YOZMUXFTSA-N. The full InChI is InChI=1S/C9H14Cl3NO/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h4-5,13H,2-3,6-7H2,1H3/b5-4+,13-8-.
What are the key properties of [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate?
[(E)-hept-3-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 258.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-3-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 6141276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).