methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate

C12H16N2O2 — CID 20521621

IUPACmethyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CC(C)n1ccnc1
InChIInChI=1S/C12H16N2O2/c1-11(14-9-8-13-10-14)6-4-3-5-7-12(15)16-2/h3-5,7-11H,6H2,1-2H3/b4-3+,7-5+
InChIKeyUARBEGJPNBERMI-BDWKERMESA-N
MW220.27 g/mol
LogP2.12
Rot. Bonds5

About methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate

methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate (PubChem CID 20521621) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate
PubChem CID20521621
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CC(C)n1ccnc1
InChIInChI=1S/C12H16N2O2/c1-11(14-9-8-13-10-14)6-4-3-5-7-12(15)16-2/h3-5,7-11H,6H2,1-2H3/b4-3+,7-5+
InChIKeyUARBEGJPNBERMI-BDWKERMESA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.12
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 methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate (CID 20521621) is methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate is COC(=O)/C=C/C=C/CC(C)n1ccnc1.
What is the InChIKey of methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate?
The InChIKey is UARBEGJPNBERMI-BDWKERMESA-N. The full InChI is InChI=1S/C12H16N2O2/c1-11(14-9-8-13-10-14)6-4-3-5-7-12(15)16-2/h3-5,7-11H,6H2,1-2H3/b4-3+,7-5+.
What are the key properties of methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate?
methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate has a molecular weight of 220.27 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate is sourced from PubChem (CID 20521621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).