5-methylhex-2-enyl 2,2,2-trichloroethanimidate

C9H14Cl3NO — CID 71399246

IUPAC5-methylhex-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=CCC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-7(2)5-3-4-6-14-8(13)9(10,11)12/h3-4,7,13H,5-6H2,1-2H3/b4-3?,13-8-
InChIKeyBSIAYCYRRIMLSR-BDHJZKOJSA-N
MW258.58 g/mol
LogP3.95
Rot. Bonds4

About 5-methylhex-2-enyl 2,2,2-trichloroethanimidate

5-methylhex-2-enyl 2,2,2-trichloroethanimidate (PubChem CID 71399246) has the molecular formula C9H14Cl3NO and a molecular weight of 258.58 g/mol. Its IUPAC name is 5-methylhex-2-enyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name5-methylhex-2-enyl 2,2,2-trichloroethanimidate
PubChem CID71399246
Molecular FormulaC9H14Cl3NO
Molecular Weight258.58 g/mol
Exact Mass257.01
IUPAC Name5-methylhex-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=CCC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-7(2)5-3-4-6-14-8(13)9(10,11)12/h3-4,7,13H,5-6H2,1-2H3/b4-3?,13-8-
InChIKeyBSIAYCYRRIMLSR-BDHJZKOJSA-N
XLogP3.95
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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'}

Analyze 5-methylhex-2-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 5-methylhex-2-enyl 2,2,2-trichloroethanimidate?
The IUPAC name of 5-methylhex-2-enyl 2,2,2-trichloroethanimidate (CID 71399246) is 5-methylhex-2-enyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 5-methylhex-2-enyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 5-methylhex-2-enyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCC=CCC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 5-methylhex-2-enyl 2,2,2-trichloroethanimidate?
The InChIKey is BSIAYCYRRIMLSR-BDHJZKOJSA-N. The full InChI is InChI=1S/C9H14Cl3NO/c1-7(2)5-3-4-6-14-8(13)9(10,11)12/h3-4,7,13H,5-6H2,1-2H3/b4-3?,13-8-.
What are the key properties of 5-methylhex-2-enyl 2,2,2-trichloroethanimidate?
5-methylhex-2-enyl 2,2,2-trichloroethanimidate has a molecular weight of 258.58 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-2-enyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 71399246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).