4-(trimethylazaniumyl)but-2-enoate

C7H13NO2 — CID 589

IUPAC4-(trimethylazaniumyl)but-2-enoate
SMILESC[N+](C)(C)CC=CC(=O)[O-]
InChIInChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3
InChIKeyGUYHPGUANSLONG-UHFFFAOYSA-N
MW143.19 g/mol
LogP-1.00
Rot. Bonds3

About 4-(trimethylazaniumyl)but-2-enoate

4-(trimethylazaniumyl)but-2-enoate (PubChem CID 589) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 4-(trimethylazaniumyl)but-2-enoate.

Molecular Properties

Compound Name4-(trimethylazaniumyl)but-2-enoate
PubChem CID589
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name4-(trimethylazaniumyl)but-2-enoate
SMILESC[N+](C)(C)CC=CC(=O)[O-]
InChIInChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3
InChIKeyGUYHPGUANSLONG-UHFFFAOYSA-N
XLogP-1.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-1.00
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'}

Analyze 4-(trimethylazaniumyl)but-2-enoate 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

(E)-4-[ethyl(dimethyl)azaniumyl]but-2-enoate
CID 90255150
potassium;(Z)-but-2-enedioate;tetramethylazanium
CID 87375053
sodium pent-2-enoate
CID 141188038
pentasodium;pentakis((E)-pent-2-enoate)
CID 91885279
(E)-4-hydroxybut-2-enoate
CID 19770800
ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 87749446
(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
CID 86743662
(E)-but-2-enedioate
CID 5460307
(E)-4-methylperoxybut-2-enoate
CID 18709902
aluminum tris((E)-4-bromobut-2-enoate)
CID 162208468
(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium
CID 87774567
calcium bis(hept-2-enoate)
CID 141143408

Frequently Asked Questions

What is the IUPAC name of 4-(trimethylazaniumyl)but-2-enoate?
The IUPAC name of 4-(trimethylazaniumyl)but-2-enoate (CID 589) is 4-(trimethylazaniumyl)but-2-enoate.
What is the SMILES notation for 4-(trimethylazaniumyl)but-2-enoate?
The canonical SMILES for 4-(trimethylazaniumyl)but-2-enoate is C[N+](C)(C)CC=CC(=O)[O-].
What is the InChIKey of 4-(trimethylazaniumyl)but-2-enoate?
The InChIKey is GUYHPGUANSLONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3.
What are the key properties of 4-(trimethylazaniumyl)but-2-enoate?
4-(trimethylazaniumyl)but-2-enoate has a molecular weight of 143.19 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trimethylazaniumyl)but-2-enoate is sourced from PubChem (CID 589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).