2-methylidene-4-(trimethylazaniumyl)butanoate

C8H15NO2 — CID 23164928

IUPAC2-methylidene-4-(trimethylazaniumyl)butanoate
SMILESC=C(CC[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C8H15NO2/c1-7(8(10)11)5-6-9(2,3)4/h1,5-6H2,2-4H3
InChIKeyNGCAOUYGRYQOOG-UHFFFAOYSA-N
MW157.21 g/mol
LogP-0.61
Rot. Bonds4

About 2-methylidene-4-(trimethylazaniumyl)butanoate

2-methylidene-4-(trimethylazaniumyl)butanoate (PubChem CID 23164928) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-methylidene-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2-methylidene-4-(trimethylazaniumyl)butanoate
PubChem CID23164928
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-methylidene-4-(trimethylazaniumyl)butanoate
SMILESC=C(CC[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C8H15NO2/c1-7(8(10)11)5-6-9(2,3)4/h1,5-6H2,2-4H3
InChIKeyNGCAOUYGRYQOOG-UHFFFAOYSA-N
XLogP-0.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 2-methylidene-4-(trimethylazaniumyl)butanoate (CID 23164928) is 2-methylidene-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2-methylidene-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2-methylidene-4-(trimethylazaniumyl)butanoate is C=C(CC[N+](C)(C)C)C(=O)[O-].
What is the InChIKey of 2-methylidene-4-(trimethylazaniumyl)butanoate?
The InChIKey is NGCAOUYGRYQOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(8(10)11)5-6-9(2,3)4/h1,5-6H2,2-4H3.
What are the key properties of 2-methylidene-4-(trimethylazaniumyl)butanoate?
2-methylidene-4-(trimethylazaniumyl)butanoate has a molecular weight of 157.21 g/mol, XLogP of -0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 23164928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).