[(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate

C13H20Cl3NO — CID 102183843

IUPAC[(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C1\CC(C)CC(C)(C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl3NO/c1-9-6-10(8-12(2,3)7-9)4-5-18-11(17)13(14,15)16/h4,9,17H,5-8H2,1-3H3/b10-4+,17-11+
InChIKeyZKAKRPBLKILCDE-CXSPJHDZSA-N
MW312.67 g/mol
LogP5.12
Rot. Bonds2

About [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate

[(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate (PubChem CID 102183843) has the molecular formula C13H20Cl3NO and a molecular weight of 312.67 g/mol. Its IUPAC name is [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate
PubChem CID102183843
Molecular FormulaC13H20Cl3NO
Molecular Weight312.67 g/mol
Exact Mass311.06
IUPAC Name[(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C1\CC(C)CC(C)(C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl3NO/c1-9-6-10(8-12(2,3)7-9)4-5-18-11(17)13(14,15)16/h4,9,17H,5-8H2,1-3H3/b10-4+,17-11+
InChIKeyZKAKRPBLKILCDE-CXSPJHDZSA-N
XLogP5.12
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.67
LogP ≤ 55.12
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'}

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Related Compounds

[(E)-3-cyclohexylprop-2-enyl] 2,2,2-trichloroethanimidate
CID 11358086
(3,5,5-Trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 134892606
[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate
CID 135037993
3-Cyclohexylprop-2-enyl 2,2,2-trichloroethanimidate
CID 54351412
2-(4-Tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate
CID 102183844

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate (CID 102183843) is [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C1\CC(C)CC(C)(C)C1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate?
The InChIKey is ZKAKRPBLKILCDE-CXSPJHDZSA-N. The full InChI is InChI=1S/C13H20Cl3NO/c1-9-6-10(8-12(2,3)7-9)4-5-18-11(17)13(14,15)16/h4,9,17H,5-8H2,1-3H3/b10-4+,17-11+.
What are the key properties of [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate?
[(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate has a molecular weight of 312.67 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102183843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).