[(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate

C15H20Cl6N2O4 — CID 11145581

IUPAC[(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC[C@@H](/C=C\C[C@H]1COC(C)(C)O1)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl6N2O4/c1-13(2)25-8-10(27-13)5-3-4-9(26-12(23)15(19,20)21)6-7-24-11(22)14(16,17)18/h3-4,9-10,22-23H,5-8H2,1-2H3/b4-3-,22-11+,23-12+/t9-,10+/m1/s1
InChIKeyBWODZWZWOZQBRL-CIDRYJTCSA-N
MW505.05 g/mol
LogP5.57
Rot. Bonds7

About [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate

[(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate (PubChem CID 11145581) has the molecular formula C15H20Cl6N2O4 and a molecular weight of 505.05 g/mol. Its IUPAC name is [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate
PubChem CID11145581
Molecular FormulaC15H20Cl6N2O4
Molecular Weight505.05 g/mol
Exact Mass501.96
IUPAC Name[(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC[C@@H](/C=C\C[C@H]1COC(C)(C)O1)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl6N2O4/c1-13(2)25-8-10(27-13)5-3-4-9(26-12(23)15(19,20)21)6-7-24-11(22)14(16,17)18/h3-4,9-10,22-23H,5-8H2,1-2H3/b4-3-,22-11+,23-12+/t9-,10+/m1/s1
InChIKeyBWODZWZWOZQBRL-CIDRYJTCSA-N
XLogP5.57
TPSA84.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.05
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-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

Related Compounds

[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 11012047
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11186688
[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enyl] 2,2,2-trichloroethanimidate
CID 60203593
[(1S,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 102297141
[(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 102297142
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate
CID 102577344

Frequently Asked Questions

What is the IUPAC name of [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate (CID 11145581) is [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OCC[C@@H](/C=C\C[C@H]1COC(C)(C)O1)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is BWODZWZWOZQBRL-CIDRYJTCSA-N. The full InChI is InChI=1S/C15H20Cl6N2O4/c1-13(2)25-8-10(27-13)5-3-4-9(26-12(23)15(19,20)21)6-7-24-11(22)14(16,17)18/h3-4,9-10,22-23H,5-8H2,1-2H3/b4-3-,22-11+,23-12+/t9-,10+/m1/s1.
What are the key properties of [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate?
[(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 505.05 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11145581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).