2-azaniumyloctanoate

C8H17NO2 — CID 25200752

IUPAC2-azaniumyloctanoate
SMILESCCCCCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyAKVBCGQVQXPRLD-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.68
Rot. Bonds6

About 2-azaniumyloctanoate

2-azaniumyloctanoate (PubChem CID 25200752) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-azaniumyloctanoate.

Molecular Properties

Compound Name2-azaniumyloctanoate
PubChem CID25200752
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name2-azaniumyloctanoate
SMILESCCCCCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyAKVBCGQVQXPRLD-UHFFFAOYSA-N
XLogP-0.68
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyloctanoate?
The IUPAC name of 2-azaniumyloctanoate (CID 25200752) is 2-azaniumyloctanoate.
What is the SMILES notation for 2-azaniumyloctanoate?
The canonical SMILES for 2-azaniumyloctanoate is CCCCCCC([NH3+])C(=O)[O-].
What is the InChIKey of 2-azaniumyloctanoate?
The InChIKey is AKVBCGQVQXPRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of 2-azaniumyloctanoate?
2-azaniumyloctanoate has a molecular weight of 159.23 g/mol, XLogP of -0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyloctanoate is sourced from PubChem (CID 25200752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).