ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate

C11H15NO3 — CID 177208706

IUPACethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate
SMILESC=C/N=C(/C=C/C(=O)OCC)C(=C)OC
InChIInChI=1S/C11H15NO3/c1-5-12-10(9(3)14-4)7-8-11(13)15-6-2/h5,7-8H,1,3,6H2,2,4H3/b8-7+,12-10-
InChIKeyRXOSOUGVFBJGFF-YZDDFNNUSA-N
MW209.24 g/mol
LogP1.85
Rot. Bonds6

About ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate

ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate (PubChem CID 177208706) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate
PubChem CID177208706
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate
SMILESC=C/N=C(/C=C/C(=O)OCC)C(=C)OC
InChIInChI=1S/C11H15NO3/c1-5-12-10(9(3)14-4)7-8-11(13)15-6-2/h5,7-8H,1,3,6H2,2,4H3/b8-7+,12-10-
InChIKeyRXOSOUGVFBJGFF-YZDDFNNUSA-N
XLogP1.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
ethyl (E)-4-methylidenehex-2-enoate
CID 11126476
diethyl (E,4E)-4-hydroxyiminopent-2-enedioate
CID 6405713
diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
CID 174899415
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl prop-2-enoate;hydrochloride
CID 87359594

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate?
The IUPAC name of ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate (CID 177208706) is ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate.
What is the SMILES notation for ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate?
The canonical SMILES for ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate is C=C/N=C(/C=C/C(=O)OCC)C(=C)OC.
What is the InChIKey of ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate?
The InChIKey is RXOSOUGVFBJGFF-YZDDFNNUSA-N. The full InChI is InChI=1S/C11H15NO3/c1-5-12-10(9(3)14-4)7-8-11(13)15-6-2/h5,7-8H,1,3,6H2,2,4H3/b8-7+,12-10-.
What are the key properties of ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate?
ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate has a molecular weight of 209.24 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate is sourced from PubChem (CID 177208706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).