2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid

C10H16N2O2 — CID 70036938

IUPAC2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid
SMILESCC(C)CCn1cnc(CC(=O)O)c1
InChIInChI=1S/C10H16N2O2/c1-8(2)3-4-12-6-9(11-7-12)5-10(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyWQNFNVLKIPISPP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.56
Rot. Bonds5

About 2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid

2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid (PubChem CID 70036938) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid
PubChem CID70036938
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid
SMILESCC(C)CCn1cnc(CC(=O)O)c1
InChIInChI=1S/C10H16N2O2/c1-8(2)3-4-12-6-9(11-7-12)5-10(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyWQNFNVLKIPISPP-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3-methylbutyl)imidazol-4-yl]acetic 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-[1-(3-methylbutyl)imidazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid (CID 70036938) is 2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid is CC(C)CCn1cnc(CC(=O)O)c1.
What is the InChIKey of 2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid?
The InChIKey is WQNFNVLKIPISPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8(2)3-4-12-6-9(11-7-12)5-10(13)14/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid?
2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid has a molecular weight of 196.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid is sourced from PubChem (CID 70036938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).