ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate

C15H22N2O2 — CID 12870477

IUPACethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CCC(C)(C)n1ccnc1
InChIInChI=1S/C15H22N2O2/c1-4-19-14(18)9-7-5-6-8-10-15(2,3)17-12-11-16-13-17/h5-7,9,11-13H,4,8,10H2,1-3H3/b6-5+,9-7+
InChIKeyLNEZHFLIBIHIIY-SBIWHPGTSA-N
MW262.35 g/mol
LogP3.07
Rot. Bonds7

About ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate

ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate (PubChem CID 12870477) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate
PubChem CID12870477
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nameethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CCC(C)(C)n1ccnc1
InChIInChI=1S/C15H22N2O2/c1-4-19-14(18)9-7-5-6-8-10-15(2,3)17-12-11-16-13-17/h5-7,9,11-13H,4,8,10H2,1-3H3/b6-5+,9-7+
InChIKeyLNEZHFLIBIHIIY-SBIWHPGTSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate (CID 12870477) is ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate is CCOC(=O)/C=C/C=C/CCC(C)(C)n1ccnc1.
What is the InChIKey of ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate?
The InChIKey is LNEZHFLIBIHIIY-SBIWHPGTSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-19-14(18)9-7-5-6-8-10-15(2,3)17-12-11-16-13-17/h5-7,9,11-13H,4,8,10H2,1-3H3/b6-5+,9-7+.
What are the key properties of ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate?
ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate has a molecular weight of 262.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoate is sourced from PubChem (CID 12870477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).