2-(2-methylimidazol-1-yl)-2-propylpentanoic acid

C12H20N2O2 — CID 114987537

IUPAC2-(2-methylimidazol-1-yl)-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)n1ccnc1C
InChIInChI=1S/C12H20N2O2/c1-4-6-12(7-5-2,11(15)16)14-9-8-13-10(14)3/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyZBRGBJUSBJQXFW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.57
Rot. Bonds6

About 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid

2-(2-methylimidazol-1-yl)-2-propylpentanoic acid (PubChem CID 114987537) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)-2-propylpentanoic acid
PubChem CID114987537
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(2-methylimidazol-1-yl)-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)n1ccnc1C
InChIInChI=1S/C12H20N2O2/c1-4-6-12(7-5-2,11(15)16)14-9-8-13-10(14)3/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyZBRGBJUSBJQXFW-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid?
The IUPAC name of 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid (CID 114987537) is 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid?
The canonical SMILES for 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid is CCCC(CCC)(C(=O)O)n1ccnc1C.
What is the InChIKey of 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid?
The InChIKey is ZBRGBJUSBJQXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-6-12(7-5-2,11(15)16)14-9-8-13-10(14)3/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid?
2-(2-methylimidazol-1-yl)-2-propylpentanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)-2-propylpentanoic acid is sourced from PubChem (CID 114987537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).