[(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride

C12H24ClNO2 — CID 86637106

IUPAC[(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride
SMILESC=CCCCCC[NH2+][C@H](C(=O)O)C(C)C.[Cl-]
InChIInChI=1S/C12H23NO2.ClH/c1-4-5-6-7-8-9-13-11(10(2)3)12(14)15;/h4,10-11,13H,1,5-9H2,2-3H3,(H,14,15);1H/t11-;/m0./s1
InChIKeyXEYGOTOYQCZCFH-MERQFXBCSA-N
MW249.78 g/mol
LogP-1.59
Rot. Bonds9

About [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride

[(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride (PubChem CID 86637106) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride
PubChem CID86637106
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC Name[(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride
SMILESC=CCCCCC[NH2+][C@H](C(=O)O)C(C)C.[Cl-]
InChIInChI=1S/C12H23NO2.ClH/c1-4-5-6-7-8-9-13-11(10(2)3)12(14)15;/h4,10-11,13H,1,5-9H2,2-3H3,(H,14,15);1H/t11-;/m0./s1
InChIKeyXEYGOTOYQCZCFH-MERQFXBCSA-N
XLogP-1.59
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride 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 [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride?
The IUPAC name of [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride (CID 86637106) is [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride.
What is the SMILES notation for [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride?
The canonical SMILES for [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride is C=CCCCCC[NH2+][C@H](C(=O)O)C(C)C.[Cl-].
What is the InChIKey of [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride?
The InChIKey is XEYGOTOYQCZCFH-MERQFXBCSA-N. The full InChI is InChI=1S/C12H23NO2.ClH/c1-4-5-6-7-8-9-13-11(10(2)3)12(14)15;/h4,10-11,13H,1,5-9H2,2-3H3,(H,14,15);1H/t11-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride?
[(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride has a molecular weight of 249.78 g/mol, XLogP of -1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-methylpropyl]-hept-6-enylazanium chloride is sourced from PubChem (CID 86637106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).