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

C11H18Cl3NO — CID 11346712

IUPAC[(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)CCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO/c1-3-4-6-9(2)7-5-8-16-10(15)11(12,13)14/h5,7,9,15H,3-4,6,8H2,1-2H3/b7-5+,15-10-/t9-/m1/s1
InChIKeyOUVDCAFVSYXKJW-LTSGHAOESA-N
MW286.63 g/mol
LogP4.73
Rot. Bonds6

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

[(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 11346712) has the molecular formula C11H18Cl3NO and a molecular weight of 286.63 g/mol. Its IUPAC name is [(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID11346712
Molecular FormulaC11H18Cl3NO
Molecular Weight286.63 g/mol
Exact Mass285.05
IUPAC Name[(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)CCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO/c1-3-4-6-9(2)7-5-8-16-10(15)11(12,13)14/h5,7,9,15H,3-4,6,8H2,1-2H3/b7-5+,15-10-/t9-/m1/s1
InChIKeyOUVDCAFVSYXKJW-LTSGHAOESA-N
XLogP4.73
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(Z)-dec-2-enyl] 2,2,2-trichloroethanimidate
CID 44604394
[(E)-3-cyclohexylprop-2-enyl] 2,2,2-trichloroethanimidate
CID 11358086
[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate
CID 21469216
[2,2,2-trichloro-1-[(2E)-3,7-dimethyl-octa-2,6-dienoxy]-ethylidene]-amine
CID 5781583
[(Z)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 11345570
[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 11448297
[(2E)-octa-2,7-dienyl] 2,2,2-trichloroethanimidate
CID 11737322
[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 13225934
[(Z)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 101759823
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate
CID 135037993
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate
CID 54603178

Frequently Asked Questions

What is the IUPAC name of [(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate (CID 11346712) is [(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/[C@H](C)CCCC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is OUVDCAFVSYXKJW-LTSGHAOESA-N. The full InChI is InChI=1S/C11H18Cl3NO/c1-3-4-6-9(2)7-5-8-16-10(15)11(12,13)14/h5,7,9,15H,3-4,6,8H2,1-2H3/b7-5+,15-10-/t9-/m1/s1.
What are the key properties of [(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate?
[(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 286.63 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11346712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).