[(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate

C10H16Cl3NO2 — CID 102157542

IUPAC[(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@@H](C)OCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO2/c1-3-6-15-8(2)5-4-7-16-9(14)10(11,12)13/h4-5,8,14H,3,6-7H2,1-2H3/b5-4+,14-9-/t8-/m1/s1
InChIKeyRQLOYEXLTHKNKF-OOYUZKAYSA-N
MW288.60 g/mol
LogP3.72
Rot. Bonds6

About [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate

[(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 102157542) has the molecular formula C10H16Cl3NO2 and a molecular weight of 288.60 g/mol. Its IUPAC name is [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID102157542
Molecular FormulaC10H16Cl3NO2
Molecular Weight288.60 g/mol
Exact Mass287.02
IUPAC Name[(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@@H](C)OCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO2/c1-3-6-15-8(2)5-4-7-16-9(14)10(11,12)13/h4-5,8,14H,3,6-7H2,1-2H3/b5-4+,14-9-/t8-/m1/s1
InChIKeyRQLOYEXLTHKNKF-OOYUZKAYSA-N
XLogP3.72
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.60
LogP ≤ 53.72
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate (CID 102157542) is [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/[C@@H](C)OCCC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is RQLOYEXLTHKNKF-OOYUZKAYSA-N. The full InChI is InChI=1S/C10H16Cl3NO2/c1-3-6-15-8(2)5-4-7-16-9(14)10(11,12)13/h4-5,8,14H,3,6-7H2,1-2H3/b5-4+,14-9-/t8-/m1/s1.
What are the key properties of [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate?
[(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 288.60 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102157542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).