but-3-enoate;trimethylazanium

C7H15NO2 — CID 142665487

IUPACbut-3-enoate;trimethylazanium
SMILESC=CCC(=O)[O-].C[NH+](C)C
InChIInChI=1S/C4H6O2.C3H9N/c1-2-3-4(5)6;1-4(2)3/h2H,1,3H2,(H,5,6);1-3H3
InChIKeyITQZYTKUGNULDE-UHFFFAOYSA-N
MW145.20 g/mol
LogP-1.93
Rot. Bonds2

About but-3-enoate;trimethylazanium

but-3-enoate;trimethylazanium (PubChem CID 142665487) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is but-3-enoate;trimethylazanium.

Molecular Properties

Compound Namebut-3-enoate;trimethylazanium
PubChem CID142665487
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Namebut-3-enoate;trimethylazanium
SMILESC=CCC(=O)[O-].C[NH+](C)C
InChIInChI=1S/C4H6O2.C3H9N/c1-2-3-4(5)6;1-4(2)3/h2H,1,3H2,(H,5,6);1-3H3
InChIKeyITQZYTKUGNULDE-UHFFFAOYSA-N
XLogP-1.93
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enoate;trimethylazanium?
The IUPAC name of but-3-enoate;trimethylazanium (CID 142665487) is but-3-enoate;trimethylazanium.
What is the SMILES notation for but-3-enoate;trimethylazanium?
The canonical SMILES for but-3-enoate;trimethylazanium is C=CCC(=O)[O-].C[NH+](C)C.
What is the InChIKey of but-3-enoate;trimethylazanium?
The InChIKey is ITQZYTKUGNULDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H9N/c1-2-3-4(5)6;1-4(2)3/h2H,1,3H2,(H,5,6);1-3H3.
What are the key properties of but-3-enoate;trimethylazanium?
but-3-enoate;trimethylazanium has a molecular weight of 145.20 g/mol, XLogP of -1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoate;trimethylazanium is sourced from PubChem (CID 142665487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).