[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate

C10H12Cl3NO — CID 142032928

IUPAC[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C)/C(C=C)=C/C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO/c1-4-6-8(5-2)7(3)15-9(14)10(11,12)13/h4-7,14H,1-2H2,3H3/b8-6+,14-9-
InChIKeyYUMAJHGDULIFDL-SUGUTGAESA-N
MW268.57 g/mol
LogP4.04
Rot. Bonds4

About [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate

[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 142032928) has the molecular formula C10H12Cl3NO and a molecular weight of 268.57 g/mol. Its IUPAC name is [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate
PubChem CID142032928
Molecular FormulaC10H12Cl3NO
Molecular Weight268.57 g/mol
Exact Mass267.00
IUPAC Name[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C)/C(C=C)=C/C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO/c1-4-6-8(5-2)7(3)15-9(14)10(11,12)13/h4-7,14H,1-2H2,3H3/b8-6+,14-9-
InChIKeyYUMAJHGDULIFDL-SUGUTGAESA-N
XLogP4.04
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.57
LogP ≤ 54.04
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(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
[(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)-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
4-Methylhexa-2,4-dienyl 2,2,2-trichloroethanimidate
CID 53677974
4,4-Dimethylpent-2-en-1-yl 2,2,2-trichloroethanimidate
CID 53943033

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate (CID 142032928) is [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC(C)/C(C=C)=C/C=C)C(Cl)(Cl)Cl.
What is the InChIKey of [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is YUMAJHGDULIFDL-SUGUTGAESA-N. The full InChI is InChI=1S/C10H12Cl3NO/c1-4-6-8(5-2)7(3)15-9(14)10(11,12)13/h4-7,14H,1-2H2,3H3/b8-6+,14-9-.
What are the key properties of [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate?
[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 268.57 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 142032928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).