[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate

C9H14Cl3NO — CID 11448297

IUPAC[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-7(2)5-3-4-6-14-8(13)9(10,11)12/h3-4,7,13H,5-6H2,1-2H3/b4-3+,13-8-
InChIKeyBSIAYCYRRIMLSR-ASIDLTKZSA-N
MW258.58 g/mol
LogP3.95
Rot. Bonds4

About [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate

[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 11448297) has the molecular formula C9H14Cl3NO and a molecular weight of 258.58 g/mol. Its IUPAC name is [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID11448297
Molecular FormulaC9H14Cl3NO
Molecular Weight258.58 g/mol
Exact Mass257.01
IUPAC Name[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-7(2)5-3-4-6-14-8(13)9(10,11)12/h3-4,7,13H,5-6H2,1-2H3/b4-3+,13-8-
InChIKeyBSIAYCYRRIMLSR-ASIDLTKZSA-N
XLogP3.95
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.58
LogP ≤ 53.95
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'}

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Related Compounds

[(Z)-dec-2-enyl] 2,2,2-trichloroethanimidate
CID 44604394
[(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
[(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
6-Methylhepta-2,3-dienyl 2,2,2-trichloroethanimidate
CID 134977276
[(E)-hex-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 5841784
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate
CID 54603178
[(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 21469204

Frequently Asked Questions

What is the IUPAC name of [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate (CID 11448297) is [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/CC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is BSIAYCYRRIMLSR-ASIDLTKZSA-N. The full InChI is InChI=1S/C9H14Cl3NO/c1-7(2)5-3-4-6-14-8(13)9(10,11)12/h3-4,7,13H,5-6H2,1-2H3/b4-3+,13-8-.
What are the key properties of [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 258.58 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11448297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).