3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate

C15H27NO6 — CID 156961448

IUPAC3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CC(C)C(=O)O
InChIInChI=1S/C15H27NO6/c1-10(6-11(2)15(20)21)7-14(19)22-12(8-13(17)18)9-16(3,4)5/h10-12H,6-9H2,1-5H3,(H-,17,18,20,21)
InChIKeyJFXWZSVUUWOSTJ-UHFFFAOYSA-N
MW317.38 g/mol
LogP-0.12
Rot. Bonds10

About 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate

3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156961448) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156961448
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CC(C)C(=O)O
InChIInChI=1S/C15H27NO6/c1-10(6-11(2)15(20)21)7-14(19)22-12(8-13(17)18)9-16(3,4)5/h10-12H,6-9H2,1-5H3,(H-,17,18,20,21)
InChIKeyJFXWZSVUUWOSTJ-UHFFFAOYSA-N
XLogP-0.12
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(5-carboxy-3-methylhexanoyl)oxy-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

Frequently Asked Questions

What is the IUPAC name of 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate (CID 156961448) is 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate is CC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CC(C)C(=O)O.
What is the InChIKey of 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is JFXWZSVUUWOSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-10(6-11(2)15(20)21)7-14(19)22-12(8-13(17)18)9-16(3,4)5/h10-12H,6-9H2,1-5H3,(H-,17,18,20,21).
What are the key properties of 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate?
3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 317.38 g/mol, XLogP of -0.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carboxy-3-methylhexanoyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).