3-carboxybut-3-enyl(trimethyl)azanium

C8H16NO2+ — CID 23164929

IUPAC3-carboxybut-3-enyl(trimethyl)azanium
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/p+1
InChIKeyNGCAOUYGRYQOOG-UHFFFAOYSA-O
MW158.22 g/mol
LogP0.72
Rot. Bonds4

About 3-carboxybut-3-enyl(trimethyl)azanium

3-carboxybut-3-enyl(trimethyl)azanium (PubChem CID 23164929) has the molecular formula C8H16NO2+ and a molecular weight of 158.22 g/mol. Its IUPAC name is 3-carboxybut-3-enyl(trimethyl)azanium.

Molecular Properties

Compound Name3-carboxybut-3-enyl(trimethyl)azanium
PubChem CID23164929
Molecular FormulaC8H16NO2+
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Name3-carboxybut-3-enyl(trimethyl)azanium
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/p+1
InChIKeyNGCAOUYGRYQOOG-UHFFFAOYSA-O
XLogP0.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-carboxybut-3-enyl(trimethyl)azanium?
The IUPAC name of 3-carboxybut-3-enyl(trimethyl)azanium (CID 23164929) is 3-carboxybut-3-enyl(trimethyl)azanium.
What is the SMILES notation for 3-carboxybut-3-enyl(trimethyl)azanium?
The canonical SMILES for 3-carboxybut-3-enyl(trimethyl)azanium is C=C(CC[N+](C)(C)C)C(=O)O.
What is the InChIKey of 3-carboxybut-3-enyl(trimethyl)azanium?
The InChIKey is NGCAOUYGRYQOOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO2/c1-7(8(10)11)5-6-9(2,3)4/h1,5-6H2,2-4H3/p+1.
What are the key properties of 3-carboxybut-3-enyl(trimethyl)azanium?
3-carboxybut-3-enyl(trimethyl)azanium has a molecular weight of 158.22 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxybut-3-enyl(trimethyl)azanium is sourced from PubChem (CID 23164929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).