3-formyloxy-4-(trimethylazaniumyl)butanoate

C8H15NO4 — CID 78161207

IUPAC3-formyloxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC=O
InChIInChI=1S/C8H15NO4/c1-9(2,3)5-7(13-6-10)4-8(11)12/h6-7H,4-5H2,1-3H3
InChIKeyGJGICGQGFITWDE-UHFFFAOYSA-N
MW189.21 g/mol
LogP-1.63
Rot. Bonds6

About 3-formyloxy-4-(trimethylazaniumyl)butanoate

3-formyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 78161207) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-formyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-formyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID78161207
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name3-formyloxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC=O
InChIInChI=1S/C8H15NO4/c1-9(2,3)5-7(13-6-10)4-8(11)12/h6-7H,4-5H2,1-3H3
InChIKeyGJGICGQGFITWDE-UHFFFAOYSA-N
XLogP-1.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-formyloxy-4-(trimethylazaniumyl)butanoate (CID 78161207) is 3-formyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-formyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-formyloxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC=O.
What is the InChIKey of 3-formyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is GJGICGQGFITWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-9(2,3)5-7(13-6-10)4-8(11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-formyloxy-4-(trimethylazaniumyl)butanoate?
3-formyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 189.21 g/mol, XLogP of -1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 78161207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).