[(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate

C17H30Cl3NO3 — CID 15384821

IUPAC[(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](/C=C\CC(C)C)[C@@H](COCOC)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C17H30Cl3NO3/c1-12(2)7-6-8-15(24-16(21)17(18,19)20)14(9-13(3)4)10-23-11-22-5/h6,8,12-15,21H,7,9-11H2,1-5H3/b8-6-,21-16+/t14-,15+/m1/s1
InChIKeyQYHOSWAUGGPFJL-XJLXXIEJSA-N
MW402.79 g/mol
LogP5.60
Rot. Bonds11

About [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate

[(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate (PubChem CID 15384821) has the molecular formula C17H30Cl3NO3 and a molecular weight of 402.79 g/mol. Its IUPAC name is [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate
PubChem CID15384821
Molecular FormulaC17H30Cl3NO3
Molecular Weight402.79 g/mol
Exact Mass401.13
IUPAC Name[(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](/C=C\CC(C)C)[C@@H](COCOC)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C17H30Cl3NO3/c1-12(2)7-6-8-15(24-16(21)17(18,19)20)14(9-13(3)4)10-23-11-22-5/h6,8,12-15,21H,7,9-11H2,1-5H3/b8-6-,21-16+/t14-,15+/m1/s1
InChIKeyQYHOSWAUGGPFJL-XJLXXIEJSA-N
XLogP5.60
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.79
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 11784067
[(E,4S)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56650373
[(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
[(Z,3R,4S)-3-(methoxymethoxymethyl)-2-methyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 11090391
[(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate
CID 11695668
[(Z,2R,3S)-1-(methoxymethoxy)-2-methylnon-4-en-3-yl] 2,2,2-trichloroethanimidate
CID 15384815
[(E,4S,5R)-5-(methoxymethoxy)-4-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 16091128
[(E,4S)-4-(methoxymethoxy)non-2-enyl] 2,2,2-trichloroethanimidate
CID 49793303
[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56652897
[(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate
CID 102297139

Frequently Asked Questions

What is the IUPAC name of [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate (CID 15384821) is [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H](/C=C\CC(C)C)[C@@H](COCOC)CC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate?
The InChIKey is QYHOSWAUGGPFJL-XJLXXIEJSA-N. The full InChI is InChI=1S/C17H30Cl3NO3/c1-12(2)7-6-8-15(24-16(21)17(18,19)20)14(9-13(3)4)10-23-11-22-5/h6,8,12-15,21H,7,9-11H2,1-5H3/b8-6-,21-16+/t14-,15+/m1/s1.
What are the key properties of [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate?
[(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate has a molecular weight of 402.79 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 15384821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).