2-(3-imidazol-1-ylpropyl)hexanoic acid

C12H20N2O2 — CID 20521616

IUPAC2-(3-imidazol-1-ylpropyl)hexanoic acid
SMILESCCCCC(CCCn1ccnc1)C(=O)O
InChIInChI=1S/C12H20N2O2/c1-2-3-5-11(12(15)16)6-4-8-14-9-7-13-10-14/h7,9-11H,2-6,8H2,1H3,(H,15,16)
InChIKeyAEPJRTBOEJSJJA-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.55
Rot. Bonds8

About 2-(3-imidazol-1-ylpropyl)hexanoic acid

2-(3-imidazol-1-ylpropyl)hexanoic acid (PubChem CID 20521616) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)hexanoic acid.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)hexanoic acid
PubChem CID20521616
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(3-imidazol-1-ylpropyl)hexanoic acid
SMILESCCCCC(CCCn1ccnc1)C(=O)O
InChIInChI=1S/C12H20N2O2/c1-2-3-5-11(12(15)16)6-4-8-14-9-7-13-10-14/h7,9-11H,2-6,8H2,1H3,(H,15,16)
InChIKeyAEPJRTBOEJSJJA-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)hexanoic acid?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)hexanoic acid (CID 20521616) is 2-(3-imidazol-1-ylpropyl)hexanoic acid.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)hexanoic acid?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)hexanoic acid is CCCCC(CCCn1ccnc1)C(=O)O.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)hexanoic acid?
The InChIKey is AEPJRTBOEJSJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-3-5-11(12(15)16)6-4-8-14-9-7-13-10-14/h7,9-11H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 2-(3-imidazol-1-ylpropyl)hexanoic acid?
2-(3-imidazol-1-ylpropyl)hexanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)hexanoic acid is sourced from PubChem (CID 20521616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).