butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate

C12H18N2O3 — CID 66117030

IUPACbutyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1cncn1C
InChIInChI=1S/C12H18N2O3/c1-3-4-7-17-12(16)6-5-11(15)10-8-13-9-14(10)2/h8-9H,3-7H2,1-2H3
InChIKeyBHLKAXNUPNSPEF-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.73
Rot. Bonds7

About butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate

butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate (PubChem CID 66117030) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate
PubChem CID66117030
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namebutyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1cncn1C
InChIInChI=1S/C12H18N2O3/c1-3-4-7-17-12(16)6-5-11(15)10-8-13-9-14(10)2/h8-9H,3-7H2,1-2H3
InChIKeyBHLKAXNUPNSPEF-UHFFFAOYSA-N
XLogP1.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The IUPAC name of butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate (CID 66117030) is butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate.
What is the SMILES notation for butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The canonical SMILES for butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate is CCCCOC(=O)CCC(=O)c1cncn1C.
What is the InChIKey of butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The InChIKey is BHLKAXNUPNSPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-4-7-17-12(16)6-5-11(15)10-8-13-9-14(10)2/h8-9H,3-7H2,1-2H3.
What are the key properties of butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate?
butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate has a molecular weight of 238.29 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate is sourced from PubChem (CID 66117030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).