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

C11H18Cl3NO4 — CID 11186688

IUPAC[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)OCOCCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO4/c1-9(19-8-17-7-6-16-2)4-3-5-18-10(15)11(12,13)14/h3-4,9,15H,5-8H2,1-2H3/b4-3+,15-10-/t9-/m0/s1
InChIKeyDPCAWZCLUSDEIM-MFAOXKOESA-N
MW334.63 g/mol
LogP2.93
Rot. Bonds9

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

[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 11186688) has the molecular formula C11H18Cl3NO4 and a molecular weight of 334.63 g/mol. Its IUPAC name is [(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID11186688
Molecular FormulaC11H18Cl3NO4
Molecular Weight334.63 g/mol
Exact Mass333.03
IUPAC Name[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)OCOCCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO4/c1-9(19-8-17-7-6-16-2)4-3-5-18-10(15)11(12,13)14/h3-4,9,15H,5-8H2,1-2H3/b4-3+,15-10-/t9-/m0/s1
InChIKeyDPCAWZCLUSDEIM-MFAOXKOESA-N
XLogP2.93
TPSA60.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(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,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91204764
[(6R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123658172
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11011679
[(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
[(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
[(E,4S,5R)-5-(methoxymethoxy)-4-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 16091128
[(E,5R)-5-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16091706

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate (CID 11186688) is [(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/[C@H](C)OCOCCOC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is DPCAWZCLUSDEIM-MFAOXKOESA-N. The full InChI is InChI=1S/C11H18Cl3NO4/c1-9(19-8-17-7-6-16-2)4-3-5-18-10(15)11(12,13)14/h3-4,9,15H,5-8H2,1-2H3/b4-3+,15-10-/t9-/m0/s1.
What are the key properties of [(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate?
[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 334.63 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11186688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).