[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate

C9H14Cl3NO3 — CID 11346828

IUPAC[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO3/c1-7(16-6-14-2)4-3-5-15-8(13)9(10,11)12/h3-4,7,13H,5-6H2,1-2H3/b4-3+,13-8-/t7-/m0/s1
InChIKeyJQJRLSWYQMWZOY-NGXJBKBFSA-N
MW290.57 g/mol
LogP2.92
Rot. Bonds6

About [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate

[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 11346828) has the molecular formula C9H14Cl3NO3 and a molecular weight of 290.57 g/mol. Its IUPAC name is [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID11346828
Molecular FormulaC9H14Cl3NO3
Molecular Weight290.57 g/mol
Exact Mass289.00
IUPAC Name[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO3/c1-7(16-6-14-2)4-3-5-15-8(13)9(10,11)12/h3-4,7,13H,5-6H2,1-2H3/b4-3+,13-8-/t7-/m0/s1
InChIKeyJQJRLSWYQMWZOY-NGXJBKBFSA-N
XLogP2.92
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.57
LogP ≤ 52.92
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,4R)-4-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16128126
[(E)-hex-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 5841784
3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate
CID 123177867
Hex-3-en-2-yl 2,2,2-trichloroethanimidate
CID 316901
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11011679
[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11186688
[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
CID 11459645
[(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate
CID 11695668
[(2S,3R,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11833084
(2-methoxy-6-methyl-3,6-dihydro-2H-pyran-3-yl) 2,2,2-trichloroethanimidate
CID 12897802
[(3E)-hepta-3,6-dien-2-yl] 2,2,2-trichloroethanimidate
CID 13915816
[(Z,2R,3S)-1-(methoxymethoxy)-2-methylnon-4-en-3-yl] 2,2,2-trichloroethanimidate
CID 15384815

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate (CID 11346828) is [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/[C@H](C)OCOC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is JQJRLSWYQMWZOY-NGXJBKBFSA-N. The full InChI is InChI=1S/C9H14Cl3NO3/c1-7(16-6-14-2)4-3-5-15-8(13)9(10,11)12/h3-4,7,13H,5-6H2,1-2H3/b4-3+,13-8-/t7-/m0/s1.
What are the key properties of [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate?
[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 290.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11346828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).