lithium 2-(3-azaniumylpropyl)pent-4-enoate

C8H15LiNO2+ — CID 59067553

IUPAClithium 2-(3-azaniumylpropyl)pent-4-enoate
SMILESC=CCC(CCC[NH3+])C(=O)[O-].[Li+]
InChIInChI=1S/C8H15NO2.Li/c1-2-4-7(8(10)11)5-3-6-9;/h2,7H,1,3-6,9H2,(H,10,11);/q;+1
InChIKeyXBZBGLIFRJHNJK-UHFFFAOYSA-N
MW164.15 g/mol
LogP-4.05
Rot. Bonds6

About lithium 2-(3-azaniumylpropyl)pent-4-enoate

lithium 2-(3-azaniumylpropyl)pent-4-enoate (PubChem CID 59067553) has the molecular formula C8H15LiNO2+ and a molecular weight of 164.15 g/mol. Its IUPAC name is lithium 2-(3-azaniumylpropyl)pent-4-enoate.

Molecular Properties

Compound Namelithium 2-(3-azaniumylpropyl)pent-4-enoate
PubChem CID59067553
Molecular FormulaC8H15LiNO2+
Molecular Weight164.15 g/mol
Exact Mass164.13
IUPAC Namelithium 2-(3-azaniumylpropyl)pent-4-enoate
SMILESC=CCC(CCC[NH3+])C(=O)[O-].[Li+]
InChIInChI=1S/C8H15NO2.Li/c1-2-4-7(8(10)11)5-3-6-9;/h2,7H,1,3-6,9H2,(H,10,11);/q;+1
InChIKeyXBZBGLIFRJHNJK-UHFFFAOYSA-N
XLogP-4.05
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 5-4.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze lithium 2-(3-azaniumylpropyl)pent-4-enoate 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 lithium 2-(3-azaniumylpropyl)pent-4-enoate?
The IUPAC name of lithium 2-(3-azaniumylpropyl)pent-4-enoate (CID 59067553) is lithium 2-(3-azaniumylpropyl)pent-4-enoate.
What is the SMILES notation for lithium 2-(3-azaniumylpropyl)pent-4-enoate?
The canonical SMILES for lithium 2-(3-azaniumylpropyl)pent-4-enoate is C=CCC(CCC[NH3+])C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-(3-azaniumylpropyl)pent-4-enoate?
The InChIKey is XBZBGLIFRJHNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.Li/c1-2-4-7(8(10)11)5-3-6-9;/h2,7H,1,3-6,9H2,(H,10,11);/q;+1.
What are the key properties of lithium 2-(3-azaniumylpropyl)pent-4-enoate?
lithium 2-(3-azaniumylpropyl)pent-4-enoate has a molecular weight of 164.15 g/mol, XLogP of -4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(3-azaniumylpropyl)pent-4-enoate is sourced from PubChem (CID 59067553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).