[(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate

C16H22Cl3NO3 — CID 101096419

IUPAC[(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C1\CC=C(C)C[C@@H]1[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3NO3/c1-10-4-5-11(6-7-21-14(20)16(17,18)19)12(8-10)13-9-22-15(2,3)23-13/h4,6,12-13,20H,5,7-9H2,1-3H3/b11-6+,20-14+/t12-,13+/m0/s1
InChIKeyWIFSHSJAZFTBRS-HKWKCSFTSA-N
MW382.72 g/mol
LogP4.78
Rot. Bonds3

About [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate

[(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate (PubChem CID 101096419) has the molecular formula C16H22Cl3NO3 and a molecular weight of 382.72 g/mol. Its IUPAC name is [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
PubChem CID101096419
Molecular FormulaC16H22Cl3NO3
Molecular Weight382.72 g/mol
Exact Mass381.07
IUPAC Name[(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C1\CC=C(C)C[C@@H]1[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3NO3/c1-10-4-5-11(6-7-21-14(20)16(17,18)19)12(8-10)13-9-22-15(2,3)23-13/h4,6,12-13,20H,5,7-9H2,1-3H3/b11-6+,20-14+/t12-,13+/m0/s1
InChIKeyWIFSHSJAZFTBRS-HKWKCSFTSA-N
XLogP4.78
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.72
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 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,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 11784067
[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
CID 11811051
[(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyloct-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 134870589
[(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 134870602
[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
CID 10839493
[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enyl] 2,2,2-trichloroethanimidate
CID 60203593
[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 71814733

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate (CID 101096419) is [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C1\CC=C(C)C[C@@H]1[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate?
The InChIKey is WIFSHSJAZFTBRS-HKWKCSFTSA-N. The full InChI is InChI=1S/C16H22Cl3NO3/c1-10-4-5-11(6-7-21-14(20)16(17,18)19)12(8-10)13-9-22-15(2,3)23-13/h4,6,12-13,20H,5,7-9H2,1-3H3/b11-6+,20-14+/t12-,13+/m0/s1.
What are the key properties of [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate?
[(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate has a molecular weight of 382.72 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 101096419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).