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

C8H12Cl3NO2 — CID 11459645

IUPAC[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO2/c1-6(13-2)4-3-5-14-7(12)8(9,10)11/h3-4,6,12H,5H2,1-2H3/b4-3+,12-7-/t6-/m0/s1
InChIKeyMKGQGOQNCILAAN-MYIWHGOYSA-N
MW260.55 g/mol
LogP2.94
Rot. Bonds4

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

[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 11459645) has the molecular formula C8H12Cl3NO2 and a molecular weight of 260.55 g/mol. Its IUPAC name is [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID11459645
Molecular FormulaC8H12Cl3NO2
Molecular Weight260.55 g/mol
Exact Mass258.99
IUPAC Name[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO2/c1-6(13-2)4-3-5-14-7(12)8(9,10)11/h3-4,6,12H,5H2,1-2H3/b4-3+,12-7-/t6-/m0/s1
InChIKeyMKGQGOQNCILAAN-MYIWHGOYSA-N
XLogP2.94
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

Cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate
CID 13225936
[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate
CID 21469216
Pent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10513670
[(Z)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 11345570
[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11346828
[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 11448297
[(2E)-octa-2,7-dienyl] 2,2,2-trichloroethanimidate
CID 11737322
But-3-en-2-yl 2,2,2-trichloroethanimidate
CID 11790622
[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 13225934
[(E,4R)-4-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16128126
[(Z)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 101759823
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate (CID 11459645) is [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/[C@H](C)OC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is MKGQGOQNCILAAN-MYIWHGOYSA-N. The full InChI is InChI=1S/C8H12Cl3NO2/c1-6(13-2)4-3-5-14-7(12)8(9,10)11/h3-4,6,12H,5H2,1-2H3/b4-3+,12-7-/t6-/m0/s1.
What are the key properties of [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate?
[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 260.55 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11459645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).