2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid

C12H20N2O3 — CID 80582740

IUPAC2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid
SMILESCCCn1ccn(CCC(C)(C)C(=O)O)c1=O
InChIInChI=1S/C12H20N2O3/c1-4-6-13-8-9-14(11(13)17)7-5-12(2,3)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyYPNVIVITRLXNSJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.56
Rot. Bonds6

About 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid

2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid (PubChem CID 80582740) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid
PubChem CID80582740
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid
SMILESCCCn1ccn(CCC(C)(C)C(=O)O)c1=O
InChIInChI=1S/C12H20N2O3/c1-4-6-13-8-9-14(11(13)17)7-5-12(2,3)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyYPNVIVITRLXNSJ-UHFFFAOYSA-N
XLogP1.56
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid (CID 80582740) is 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid is CCCn1ccn(CCC(C)(C)C(=O)O)c1=O.
What is the InChIKey of 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid?
The InChIKey is YPNVIVITRLXNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-6-13-8-9-14(11(13)17)7-5-12(2,3)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid?
2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-oxo-3-propylimidazol-1-yl)butanoic acid is sourced from PubChem (CID 80582740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).