[(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate

C12H18Cl3NO3 — CID 102297139

IUPAC[(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@@H](CCC=C)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO3/c1-3-4-6-10(19-9-17-2)7-5-8-18-11(16)12(13,14)15/h3,5,7,10,16H,1,4,6,8-9H2,2H3/b7-5+,16-11-/t10-/m1/s1
InChIKeyZJEHIGOLXXCLQB-MVAXSJHYSA-N
MW330.64 g/mol
LogP3.86
Rot. Bonds9

About [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate

[(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate (PubChem CID 102297139) has the molecular formula C12H18Cl3NO3 and a molecular weight of 330.64 g/mol. Its IUPAC name is [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate
PubChem CID102297139
Molecular FormulaC12H18Cl3NO3
Molecular Weight330.64 g/mol
Exact Mass329.04
IUPAC Name[(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@@H](CCC=C)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO3/c1-3-4-6-10(19-9-17-2)7-5-8-18-11(16)12(13,14)15/h3,5,7,10,16H,1,4,6,8-9H2,2H3/b7-5+,16-11-/t10-/m1/s1
InChIKeyZJEHIGOLXXCLQB-MVAXSJHYSA-N
XLogP3.86
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11346828
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(E,4R)-4-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16128126
[(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)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 176784720
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11011679
[(Z,3R,4S)-3-(methoxymethoxymethyl)-2-methyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 11090391
[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11186688
[(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate
CID 11695668

Frequently Asked Questions

What is the IUPAC name of [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate (CID 102297139) is [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/[C@@H](CCC=C)OCOC)C(Cl)(Cl)Cl.
What is the InChIKey of [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate?
The InChIKey is ZJEHIGOLXXCLQB-MVAXSJHYSA-N. The full InChI is InChI=1S/C12H18Cl3NO3/c1-3-4-6-10(19-9-17-2)7-5-8-18-11(16)12(13,14)15/h3,5,7,10,16H,1,4,6,8-9H2,2H3/b7-5+,16-11-/t10-/m1/s1.
What are the key properties of [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate?
[(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate has a molecular weight of 330.64 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102297139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).