ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate

C12H19NO2 — CID 89311713

IUPACethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate
SMILES[H]/N=C(/CO/C(C)=C/C=C\C(=C)C)OCC
InChIInChI=1S/C12H19NO2/c1-5-14-12(13)9-15-11(4)8-6-7-10(2)3/h6-8,13H,2,5,9H2,1,3-4H3/b7-6-,11-8+,13-12-
InChIKeyWFLLDMZWNUMVFI-LTMPMBIPSA-N
MW209.29 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate

ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate (PubChem CID 89311713) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate.

Molecular Properties

Compound Nameethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate
PubChem CID89311713
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate
SMILES[H]/N=C(/CO/C(C)=C/C=C\C(=C)C)OCC
InChIInChI=1S/C12H19NO2/c1-5-14-12(13)9-15-11(4)8-6-7-10(2)3/h6-8,13H,2,5,9H2,1,3-4H3/b7-6-,11-8+,13-12-
InChIKeyWFLLDMZWNUMVFI-LTMPMBIPSA-N
XLogP3.05
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

ethyl 2-chlorooxyethanimidate
CID 87297173
2-ethoxy-6,10-dimethylundeca-2,4,6,9-tetraene
CID 54102571
2,6-dimethylhepta-2,4,6-trien-1-amine
CID 123608540
(3Z)-2,6-dimethylhepta-1,3,5-triene
CID 96562826
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;propane
CID 144971150
ethyl 4-bromobutanimidate;hydrochloride
CID 75357912
ethyl 5-chloropentanimidate
CID 13163353
ethyl (E)-pent-2-enimidate
CID 55267720
(3E)-6-ethenyl-2-methylocta-1,3,5,7-tetraene
CID 163402486
2-ethoxybut-2-ene;silane
CID 174428196
ethyl 2-propylsulfanylethanimidate
CID 65128997
ethane;(3Z)-2-methylhexa-1,3-diene
CID 142130371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate?
The IUPAC name of ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate (CID 89311713) is ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate.
What is the SMILES notation for ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate?
The canonical SMILES for ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate is [H]/N=C(/CO/C(C)=C/C=C\C(=C)C)OCC.
What is the InChIKey of ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate?
The InChIKey is WFLLDMZWNUMVFI-LTMPMBIPSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-14-12(13)9-15-11(4)8-6-7-10(2)3/h6-8,13H,2,5,9H2,1,3-4H3/b7-6-,11-8+,13-12-.
What are the key properties of ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate?
ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate has a molecular weight of 209.29 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]oxyethanimidate is sourced from PubChem (CID 89311713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).