2-(2-aminopentyl)octanoic acid

C13H27NO2 — CID 88998715

IUPAC2-(2-aminopentyl)octanoic acid
SMILESCCCCCCC(CC(N)CCC)C(=O)O
InChIInChI=1S/C13H27NO2/c1-3-5-6-7-9-11(13(15)16)10-12(14)8-4-2/h11-12H,3-10,14H2,1-2H3,(H,15,16)
InChIKeyJXGUQEREEOTISX-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.18
Rot. Bonds10

About 2-(2-aminopentyl)octanoic acid

2-(2-aminopentyl)octanoic acid (PubChem CID 88998715) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-(2-aminopentyl)octanoic acid.

Molecular Properties

Compound Name2-(2-aminopentyl)octanoic acid
PubChem CID88998715
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-(2-aminopentyl)octanoic acid
SMILESCCCCCCC(CC(N)CCC)C(=O)O
InChIInChI=1S/C13H27NO2/c1-3-5-6-7-9-11(13(15)16)10-12(14)8-4-2/h11-12H,3-10,14H2,1-2H3,(H,15,16)
InChIKeyJXGUQEREEOTISX-UHFFFAOYSA-N
XLogP3.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-aminopentyl)octanoic 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-aminopentyl)octanoic acid?
The IUPAC name of 2-(2-aminopentyl)octanoic acid (CID 88998715) is 2-(2-aminopentyl)octanoic acid.
What is the SMILES notation for 2-(2-aminopentyl)octanoic acid?
The canonical SMILES for 2-(2-aminopentyl)octanoic acid is CCCCCCC(CC(N)CCC)C(=O)O.
What is the InChIKey of 2-(2-aminopentyl)octanoic acid?
The InChIKey is JXGUQEREEOTISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-5-6-7-9-11(13(15)16)10-12(14)8-4-2/h11-12H,3-10,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-aminopentyl)octanoic acid?
2-(2-aminopentyl)octanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopentyl)octanoic acid is sourced from PubChem (CID 88998715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).