3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate

C35H69NO4 — CID 156962558

IUPAC3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C35H69NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35(39)40-33(31-34(37)38)32-36(2,3)4/h33H,5-32H2,1-4H3
InChIKeyUJDGFMWHYNDIDC-UHFFFAOYSA-N
MW567.94 g/mol
LogP8.91
Rot. Bonds31

About 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate

3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962558) has the molecular formula C35H69NO4 and a molecular weight of 567.94 g/mol. Its IUPAC name is 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962558
Molecular FormulaC35H69NO4
Molecular Weight567.94 g/mol
Exact Mass567.52
IUPAC Name3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C35H69NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35(39)40-33(31-34(37)38)32-36(2,3)4/h33H,5-32H2,1-4H3
InChIKeyUJDGFMWHYNDIDC-UHFFFAOYSA-N
XLogP8.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate 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

(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-(15-methyldocosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961268
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate
CID 129316415
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376

Frequently Asked Questions

What is the IUPAC name of 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate (CID 156962558) is 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is UJDGFMWHYNDIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35(39)40-33(31-34(37)38)32-36(2,3)4/h33H,5-32H2,1-4H3.
What are the key properties of 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate?
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 567.94 g/mol, XLogP of 8.91, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).