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

C12H20N2O4 — CID 21348101

IUPACmethyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
SMILESCOC(=O)C(C)(CC(OC)OC)c1cn(C)cn1
InChIInChI=1S/C12H20N2O4/c1-12(11(15)18-5,6-10(16-3)17-4)9-7-14(2)8-13-9/h7-8,10H,6H2,1-5H3
InChIKeySLNKZJHFXVCARX-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.86
Rot. Bonds6

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

methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate (PubChem CID 21348101) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
PubChem CID21348101
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
SMILESCOC(=O)C(C)(CC(OC)OC)c1cn(C)cn1
InChIInChI=1S/C12H20N2O4/c1-12(11(15)18-5,6-10(16-3)17-4)9-7-14(2)8-13-9/h7-8,10H,6H2,1-5H3
InChIKeySLNKZJHFXVCARX-UHFFFAOYSA-N
XLogP0.86
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pilocarbine
CID 44309527
Diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate
CID 11416477
Diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate
CID 11772490
Methyl 1-(1-methylimidazol-4-yl)cyclopropane-1-carboxylate
CID 18729352
Methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate
CID 21348100
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
Methyl 2-methyl-2-(1-methyl-1H-imidazol-4-yl)propanoate
CID 58827089
Ethyl 2-methyl-2-(1-methyl-1H-imidazol-4-yl)propanoate
CID 66887984
3-Ethyl-3-methyl-4-(3-methylimidazol-4-yl)oxolan-2-one
CID 67840036

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate?
The IUPAC name of methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate (CID 21348101) is methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate.
What is the SMILES notation for methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate?
The canonical SMILES for methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate is COC(=O)C(C)(CC(OC)OC)c1cn(C)cn1.
What is the InChIKey of methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate?
The InChIKey is SLNKZJHFXVCARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(11(15)18-5,6-10(16-3)17-4)9-7-14(2)8-13-9/h7-8,10H,6H2,1-5H3.
What are the key properties of methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate?
methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate has a molecular weight of 256.30 g/mol, XLogP of 0.86, 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-methyl-2-(1-methylimidazol-4-yl)butanoate is sourced from PubChem (CID 21348101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).