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

C12H18Cl3NO — CID 142032927

IUPACethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate
SMILESCC.[H]/N=C(\OC(C)/C(C=C)=C/C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO.C2H6/c1-4-6-8(5-2)7(3)15-9(14)10(11,12)13;1-2/h4-7,14H,1-2H2,3H3;1-2H3/b8-6+,14-9-;
InChIKeyPOSFOHYXHVONHG-KZAPFTCMSA-N
MW298.64 g/mol
LogP5.06
Rot. Bonds4

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

ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 142032927) has the molecular formula C12H18Cl3NO and a molecular weight of 298.64 g/mol. Its IUPAC name is ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Nameethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate
PubChem CID142032927
Molecular FormulaC12H18Cl3NO
Molecular Weight298.64 g/mol
Exact Mass297.05
IUPAC Nameethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate
SMILESCC.[H]/N=C(\OC(C)/C(C=C)=C/C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO.C2H6/c1-4-6-8(5-2)7(3)15-9(14)10(11,12)13;1-2/h4-7,14H,1-2H2,3H3;1-2H3/b8-6+,14-9-;
InChIKeyPOSFOHYXHVONHG-KZAPFTCMSA-N
XLogP5.06
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.64
LogP ≤ 55.06
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

[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)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 13225934
[(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
[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate
CID 142032928
[(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 155736478
Ethanimidic acid, 2,2,2-trichloro-, 3,7-dimethyl-2,6-octadienyl ester
CID 316897
Hex-3-en-2-yl 2,2,2-trichloroethanimidate
CID 316901

Frequently Asked Questions

What is the IUPAC name of ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate (CID 142032927) is ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate is CC.[H]/N=C(\OC(C)/C(C=C)=C/C=C)C(Cl)(Cl)Cl.
What is the InChIKey of ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is POSFOHYXHVONHG-KZAPFTCMSA-N. The full InChI is InChI=1S/C10H12Cl3NO.C2H6/c1-4-6-8(5-2)7(3)15-9(14)10(11,12)13;1-2/h4-7,14H,1-2H2,3H3;1-2H3/b8-6+,14-9-;.
What are the key properties of ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate?
ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 298.64 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 142032927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).