[(E)-dec-2-enyl] 2,2,2-trichloroethanimidate

C12H20Cl3NO — CID 101452021

IUPAC[(E)-dec-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CCCCCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl3NO/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h8-9,16H,2-7,10H2,1H3/b9-8+,16-11-
InChIKeyQTMKNKFWQMTVKG-UVBRKHIMSA-N
MW300.66 g/mol
LogP5.27
Rot. Bonds8

About [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate

[(E)-dec-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 101452021) has the molecular formula C12H20Cl3NO and a molecular weight of 300.66 g/mol. Its IUPAC name is [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-dec-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID101452021
Molecular FormulaC12H20Cl3NO
Molecular Weight300.66 g/mol
Exact Mass299.06
IUPAC Name[(E)-dec-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CCCCCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl3NO/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h8-9,16H,2-7,10H2,1H3/b9-8+,16-11-
InChIKeyQTMKNKFWQMTVKG-UVBRKHIMSA-N
XLogP5.27
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[2,2,2-trichloro-1-[(2E)-3,7-dimethyl-octa-2,6-dienoxy]-ethylidene]-amine
CID 5781583
Undeca-2,3-dienyl 2,2,2-trichloroethanimidate
CID 10969009
[(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
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate
CID 54603178
Ethanimidic acid, 2,2,2-trichloro-, 3,7-dimethyl-2,6-octadienyl ester
CID 316897
[(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate
CID 11346712

Frequently Asked Questions

What is the IUPAC name of [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate (CID 101452021) is [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/CCCCCCC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is QTMKNKFWQMTVKG-UVBRKHIMSA-N. The full InChI is InChI=1S/C12H20Cl3NO/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h8-9,16H,2-7,10H2,1H3/b9-8+,16-11-.
What are the key properties of [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-dec-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 300.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-dec-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 101452021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).