methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate

C12H18N2O3 — CID 80579698

IUPACmethyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate
SMILESCCCn1ccn(C/C=C(/C)C(=O)OC)c1=O
InChIInChI=1S/C12H18N2O3/c1-4-6-13-8-9-14(12(13)16)7-5-10(2)11(15)17-3/h5,8-9H,4,6-7H2,1-3H3/b10-5-
InChIKeyRNYBSUJJGILLST-YHYXMXQVSA-N
MW238.29 g/mol
LogP1.18
Rot. Bonds5

About methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate

methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate (PubChem CID 80579698) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate
PubChem CID80579698
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate
SMILESCCCn1ccn(C/C=C(/C)C(=O)OC)c1=O
InChIInChI=1S/C12H18N2O3/c1-4-6-13-8-9-14(12(13)16)7-5-10(2)11(15)17-3/h5,8-9H,4,6-7H2,1-3H3/b10-5-
InChIKeyRNYBSUJJGILLST-YHYXMXQVSA-N
XLogP1.18
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate (CID 80579698) is methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate is CCCn1ccn(C/C=C(/C)C(=O)OC)c1=O.
What is the InChIKey of methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate?
The InChIKey is RNYBSUJJGILLST-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-6-13-8-9-14(12(13)16)7-5-10(2)11(15)17-3/h5,8-9H,4,6-7H2,1-3H3/b10-5-.
What are the key properties of methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate?
methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate is sourced from PubChem (CID 80579698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).