dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate

C15H22N2O5 — CID 13249248

IUPACdimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate
SMILESCCCCc1nc(OCC)c(/C(=C\C(=O)OC)C(=O)OC)[nH]1
InChIInChI=1S/C15H22N2O5/c1-5-7-8-11-16-13(14(17-11)22-6-2)10(15(19)21-4)9-12(18)20-3/h9H,5-8H2,1-4H3,(H,16,17)/b10-9+
InChIKeyCXQUXGKKIMIAQI-MDZDMXLPSA-N
MW310.35 g/mol
LogP1.88
Rot. Bonds8

About dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate

dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate (PubChem CID 13249248) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate
PubChem CID13249248
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Namedimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate
SMILESCCCCc1nc(OCC)c(/C(=C\C(=O)OC)C(=O)OC)[nH]1
InChIInChI=1S/C15H22N2O5/c1-5-7-8-11-16-13(14(17-11)22-6-2)10(15(19)21-4)9-12(18)20-3/h9H,5-8H2,1-4H3,(H,16,17)/b10-9+
InChIKeyCXQUXGKKIMIAQI-MDZDMXLPSA-N
XLogP1.88
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
CID 10611949
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate
CID 11833650
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
methyl (Z)-3-methyloct-2-enoate
CID 14332772
methyl 3-iodohept-2-enoate
CID 71346581
dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate
CID 10401465
methyl 3-hydroxyoct-2-enoate
CID 139933241
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
2-butyl-5-methyl-1H-imidazol-4-ol
CID 67585569
methyl (E)-hept-2-enoate
CID 5368087
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate (CID 13249248) is dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate is CCCCc1nc(OCC)c(/C(=C\C(=O)OC)C(=O)OC)[nH]1.
What is the InChIKey of dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate?
The InChIKey is CXQUXGKKIMIAQI-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-5-7-8-11-16-13(14(17-11)22-6-2)10(15(19)21-4)9-12(18)20-3/h9H,5-8H2,1-4H3,(H,16,17)/b10-9+.
What are the key properties of dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate?
dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate has a molecular weight of 310.35 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-butyl-4-ethoxy-1H-imidazol-5-yl)but-2-enedioate is sourced from PubChem (CID 13249248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).