methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate

C11H18N2O4 — CID 21348100

IUPACmethyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate
SMILESCOC(=O)C(CC(OC)OC)c1cn(C)cn1
InChIInChI=1S/C11H18N2O4/c1-13-6-9(12-7-13)8(11(14)17-4)5-10(15-2)16-3/h6-8,10H,5H2,1-4H3
InChIKeyLEBSQOZMILXGAD-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.69
Rot. Bonds6

About methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate

methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate (PubChem CID 21348100) has the molecular formula C11H18N2O4 and a molecular weight of 242.28 g/mol. Its IUPAC name is methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate
PubChem CID21348100
Molecular FormulaC11H18N2O4
Molecular Weight242.28 g/mol
Exact Mass242.13
IUPAC Namemethyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate
SMILESCOC(=O)C(CC(OC)OC)c1cn(C)cn1
InChIInChI=1S/C11H18N2O4/c1-13-6-9(12-7-13)8(11(14)17-4)5-10(15-2)16-3/h6-8,10H,5H2,1-4H3
InChIKeyLEBSQOZMILXGAD-UHFFFAOYSA-N
XLogP0.69
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Pilocarbine
CID 44309527
Methyl 1-(1-methylimidazol-4-yl)cyclopropane-1-carboxylate
CID 18729352
Methyl 2-methyl-3-(3-methylimidazol-4-yl)propanoate
CID 20701521
Methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
CID 21348101
3-Ethyl-4-(3-methylimidazol-4-yl)oxolan-2-one
CID 21516037
methyl (2R)-2-aminopropanoate;methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
CID 54451233
Methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate
CID 58530941
Ethyl 3-(1-methylimidazol-4-yl)butanoate
CID 58827052
Ethyl 3-(1-ethylimidazol-4-yl)propanoate
CID 60020687
3-Ethyl-3-methyl-4-(3-methylimidazol-4-yl)oxolan-2-one
CID 67840036
3-Ethyl-5-methyl-4-(3-methylimidazol-4-yl)oxolan-2-one
CID 67840038
Methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate
CID 70648384

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate?
The IUPAC name of methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate (CID 21348100) is methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate.
What is the SMILES notation for methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate?
The canonical SMILES for methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate is COC(=O)C(CC(OC)OC)c1cn(C)cn1.
What is the InChIKey of methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate?
The InChIKey is LEBSQOZMILXGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-13-6-9(12-7-13)8(11(14)17-4)5-10(15-2)16-3/h6-8,10H,5H2,1-4H3.
What are the key properties of methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate?
methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate has a molecular weight of 242.28 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate is sourced from PubChem (CID 21348100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).