[(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate

C11H18Cl3NO2 — CID 70676204

IUPAC[(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(O)CCCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO2/c1-2-3-4-6-9(16)7-5-8-17-10(15)11(12,13)14/h5,7,9,15-16H,2-4,6,8H2,1H3/b7-5+,15-10-
InChIKeyXWLBIQKEKPGFOG-MSLGXNKOSA-N
MW302.63 g/mol
LogP3.85
Rot. Bonds7

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

[(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 70676204) has the molecular formula C11H18Cl3NO2 and a molecular weight of 302.63 g/mol. Its IUPAC name is [(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID70676204
Molecular FormulaC11H18Cl3NO2
Molecular Weight302.63 g/mol
Exact Mass301.04
IUPAC Name[(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(O)CCCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO2/c1-2-3-4-6-9(16)7-5-8-17-10(15)11(12,13)14/h5,7,9,15-16H,2-4,6,8H2,1H3/b7-5+,15-10-
InChIKeyXWLBIQKEKPGFOG-MSLGXNKOSA-N
XLogP3.85
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.63
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 53260346
[(Z)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 53260516
[(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate
CID 70676207
[(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate
CID 70676370
[(Z)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 70676516

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate (CID 70676204) is [(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/C(O)CCCCC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is XWLBIQKEKPGFOG-MSLGXNKOSA-N. The full InChI is InChI=1S/C11H18Cl3NO2/c1-2-3-4-6-9(16)7-5-8-17-10(15)11(12,13)14/h5,7,9,15-16H,2-4,6,8H2,1H3/b7-5+,15-10-.
What are the key properties of [(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 302.63 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 70676204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).