[(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate

C10H16Cl3NO3 — CID 102077686

IUPAC[(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H](C=C)[C@@H](CC)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO3/c1-4-7(16-6-15-3)8(5-2)17-9(14)10(11,12)13/h5,7-8,14H,2,4,6H2,1,3H3/b14-9+/t7-,8-/m1/s1
InChIKeyMELZVLAIHUOEGZ-RFYXKVAJSA-N
MW304.60 g/mol
LogP3.30
Rot. Bonds7

About [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate

[(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 102077686) has the molecular formula C10H16Cl3NO3 and a molecular weight of 304.60 g/mol. Its IUPAC name is [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate
PubChem CID102077686
Molecular FormulaC10H16Cl3NO3
Molecular Weight304.60 g/mol
Exact Mass303.02
IUPAC Name[(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H](C=C)[C@@H](CC)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO3/c1-4-7(16-6-15-3)8(5-2)17-9(14)10(11,12)13/h5,7-8,14H,2,4,6H2,1,3H3/b14-9+/t7-,8-/m1/s1
InChIKeyMELZVLAIHUOEGZ-RFYXKVAJSA-N
XLogP3.30
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.60
LogP ≤ 53.30
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

[(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102076304
hept-1-en-3-yl 2,2,2-trichloroethanimidate
CID 102380856
[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134859214
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
[(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate
CID 53260517
3-(methoxymethoxy)-2-methylpentane
CID 21050072
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
CID 87625339
(3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate
CID 91528330
[(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate
CID 134176632
2,2,2-trichloro-N-[(3S,4S)-4-(methoxymethoxy)pent-1-en-3-yl]acetamide
CID 11953349
(4R,5S)-4-(methoxymethoxy)-5-methylnon-1-en-3-ol
CID 135016264
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-triethylsilyloxyhept-6-enenitrile
CID 162517832

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate (CID 102077686) is [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H](C=C)[C@@H](CC)OCOC)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is MELZVLAIHUOEGZ-RFYXKVAJSA-N. The full InChI is InChI=1S/C10H16Cl3NO3/c1-4-7(16-6-15-3)8(5-2)17-9(14)10(11,12)13/h5,7-8,14H,2,4,6H2,1,3H3/b14-9+/t7-,8-/m1/s1.
What are the key properties of [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate?
[(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 304.60 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(methoxymethoxy)hex-1-en-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102077686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).