methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate

C12H16N2O2 — CID 54050747

IUPACmethyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate
SMILESCOC(=O)C=CC=CC(C)Cn1ccnc1
InChIInChI=1S/C12H16N2O2/c1-11(9-14-8-7-13-10-14)5-3-4-6-12(15)16-2/h3-8,10-11H,9H2,1-2H3
InChIKeyLSRSPTVNCDVQTJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.80
Rot. Bonds5

About methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate

methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate (PubChem CID 54050747) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate
PubChem CID54050747
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate
SMILESCOC(=O)C=CC=CC(C)Cn1ccnc1
InChIInChI=1S/C12H16N2O2/c1-11(9-14-8-7-13-10-14)5-3-4-6-12(15)16-2/h3-8,10-11H,9H2,1-2H3
InChIKeyLSRSPTVNCDVQTJ-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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 7-imidazol-1-yl-6-methylhepta-2,4-dienoate?
The IUPAC name of methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate (CID 54050747) is methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate.
What is the SMILES notation for methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate?
The canonical SMILES for methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate is COC(=O)C=CC=CC(C)Cn1ccnc1.
What is the InChIKey of methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate?
The InChIKey is LSRSPTVNCDVQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-11(9-14-8-7-13-10-14)5-3-4-6-12(15)16-2/h3-8,10-11H,9H2,1-2H3.
What are the key properties of methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate?
methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate has a molecular weight of 220.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate is sourced from PubChem (CID 54050747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).