[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate

C13H18Cl6N2O2 — CID 53260346

IUPAC[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/C(CCCCC)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl6N2O2/c1-2-3-4-6-9(23-11(21)13(17,18)19)7-5-8-22-10(20)12(14,15)16/h5,7,9,20-21H,2-4,6,8H2,1H3/b7-5+,20-10+,21-11+
InChIKeyDUCMXPKCGWXVKB-HIMMHAAJSA-N
MW447.02 g/mol
LogP6.22
Rot. Bonds8

About [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate

[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 53260346) has the molecular formula C13H18Cl6N2O2 and a molecular weight of 447.02 g/mol. Its IUPAC name is [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID53260346
Molecular FormulaC13H18Cl6N2O2
Molecular Weight447.02 g/mol
Exact Mass443.95
IUPAC Name[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/C(CCCCC)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl6N2O2/c1-2-3-4-6-9(23-11(21)13(17,18)19)7-5-8-22-10(20)12(14,15)16/h5,7,9,20-21H,2-4,6,8H2,1H3/b7-5+,20-10+,21-11+
InChIKeyDUCMXPKCGWXVKB-HIMMHAAJSA-N
XLogP6.22
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate
CID 13225936
[(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate
CID 11384112
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 176784720
(3-Methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 10658772
[(3R,6S)-6-butyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 44126734
[(3S,6S)-6-butyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 44128220
[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate
CID 45101035
[(E,4S)-4-(methoxymethoxy)non-2-enyl] 2,2,2-trichloroethanimidate
CID 49793303
[(Z)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 53260516
[(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 70676204
[(Z)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 70676516

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate (CID 53260346) is [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/C(CCCCC)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is DUCMXPKCGWXVKB-HIMMHAAJSA-N. The full InChI is InChI=1S/C13H18Cl6N2O2/c1-2-3-4-6-9(23-11(21)13(17,18)19)7-5-8-22-10(20)12(14,15)16/h5,7,9,20-21H,2-4,6,8H2,1H3/b7-5+,20-10+,21-11+.
What are the key properties of [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 447.02 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 53260346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).