8-azaniumyloctanoate

C8H17NO2 — CID 6994258

IUPAC8-azaniumyloctanoate
SMILES[NH3+]CCCCCCCC(=O)[O-]
InChIInChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
InChIKeyUQXNEWQGGVUVQA-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.68
Rot. Bonds7

About 8-azaniumyloctanoate

8-azaniumyloctanoate (PubChem CID 6994258) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 8-azaniumyloctanoate.

Molecular Properties

Compound Name8-azaniumyloctanoate
PubChem CID6994258
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name8-azaniumyloctanoate
SMILES[NH3+]CCCCCCCC(=O)[O-]
InChIInChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
InChIKeyUQXNEWQGGVUVQA-UHFFFAOYSA-N
XLogP-0.68
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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 8-azaniumyloctanoate?
The IUPAC name of 8-azaniumyloctanoate (CID 6994258) is 8-azaniumyloctanoate.
What is the SMILES notation for 8-azaniumyloctanoate?
The canonical SMILES for 8-azaniumyloctanoate is [NH3+]CCCCCCCC(=O)[O-].
What is the InChIKey of 8-azaniumyloctanoate?
The InChIKey is UQXNEWQGGVUVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11).
What are the key properties of 8-azaniumyloctanoate?
8-azaniumyloctanoate has a molecular weight of 159.23 g/mol, XLogP of -0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azaniumyloctanoate is sourced from PubChem (CID 6994258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).