(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium

C13H26NO4+ — CID 22601733

IUPAC(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
SMILESCCCCCC(=O)C(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-10(15)12(13(17)18)11(16)9-14(2,3)4/h11-12,16H,5-9H2,1-4H3/p+1
InChIKeyXUPIGJVKPYZRAK-UHFFFAOYSA-O
MW260.35 g/mol
LogP0.90
Rot. Bonds9

About (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium

(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium (PubChem CID 22601733) has the molecular formula C13H26NO4+ and a molecular weight of 260.35 g/mol. Its IUPAC name is (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
PubChem CID22601733
Molecular FormulaC13H26NO4+
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Name(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
SMILESCCCCCC(=O)C(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-10(15)12(13(17)18)11(16)9-14(2,3)4/h11-12,16H,5-9H2,1-4H3/p+1
InChIKeyXUPIGJVKPYZRAK-UHFFFAOYSA-O
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z,2R,3S,12R,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium
CID 125121225
[(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium
CID 98117370
[(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium
CID 172651896
(2-hydroxy-3-oxooctyl)-trimethylazanium
CID 23183496
19-(1-hydroxypropyl)heptatriacontane-18,20-dione
CID 173146243
(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride
CID 118293432
[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium
CID 124825802
(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium
CID 87530865
2-hydroxy-3-oxooctadecanoic acid
CID 21118454
[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium
CID 171905994
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium (CID 22601733) is (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium is CCCCCC(=O)C(C(=O)O)C(O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium?
The InChIKey is XUPIGJVKPYZRAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO4/c1-5-6-7-8-10(15)12(13(17)18)11(16)9-14(2,3)4/h11-12,16H,5-9H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium?
(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium has a molecular weight of 260.35 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium is sourced from PubChem (CID 22601733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).