undeca-2,3-dienyl 2,2,2-trichloroethanimidate

C13H20Cl3NO — CID 10969009

IUPACundeca-2,3-dienyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=C=CCCCCCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl3NO/c1-2-3-4-5-6-7-8-9-10-11-18-12(17)13(14,15)16/h8,10,17H,2-7,11H2,1H3/b17-12-
InChIKeyAMYLMRVFAJIKOH-ATVHPVEESA-N
MW312.67 g/mol
LogP5.42
Rot. Bonds8

About undeca-2,3-dienyl 2,2,2-trichloroethanimidate

undeca-2,3-dienyl 2,2,2-trichloroethanimidate (PubChem CID 10969009) has the molecular formula C13H20Cl3NO and a molecular weight of 312.67 g/mol. Its IUPAC name is undeca-2,3-dienyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Nameundeca-2,3-dienyl 2,2,2-trichloroethanimidate
PubChem CID10969009
Molecular FormulaC13H20Cl3NO
Molecular Weight312.67 g/mol
Exact Mass311.06
IUPAC Nameundeca-2,3-dienyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=C=CCCCCCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl3NO/c1-2-3-4-5-6-7-8-9-10-11-18-12(17)13(14,15)16/h8,10,17H,2-7,11H2,1H3/b17-12-
InChIKeyAMYLMRVFAJIKOH-ATVHPVEESA-N
XLogP5.42
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.67
LogP ≤ 55.42
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'}

Analyze undeca-2,3-dienyl 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

Related Compounds

[(Z)-dec-2-enyl] 2,2,2-trichloroethanimidate
CID 44604394
[(E)-dec-2-enyl] 2,2,2-trichloroethanimidate
CID 101452021

Frequently Asked Questions

What is the IUPAC name of undeca-2,3-dienyl 2,2,2-trichloroethanimidate?
The IUPAC name of undeca-2,3-dienyl 2,2,2-trichloroethanimidate (CID 10969009) is undeca-2,3-dienyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for undeca-2,3-dienyl 2,2,2-trichloroethanimidate?
The canonical SMILES for undeca-2,3-dienyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCC=C=CCCCCCCC)C(Cl)(Cl)Cl.
What is the InChIKey of undeca-2,3-dienyl 2,2,2-trichloroethanimidate?
The InChIKey is AMYLMRVFAJIKOH-ATVHPVEESA-N. The full InChI is InChI=1S/C13H20Cl3NO/c1-2-3-4-5-6-7-8-9-10-11-18-12(17)13(14,15)16/h8,10,17H,2-7,11H2,1H3/b17-12-.
What are the key properties of undeca-2,3-dienyl 2,2,2-trichloroethanimidate?
undeca-2,3-dienyl 2,2,2-trichloroethanimidate has a molecular weight of 312.67 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undeca-2,3-dienyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10969009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).