(E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride

C7H14ClNO2 — CID 10154311

IUPAC(E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride
SMILESC[N+](C)(C)C/C=C/C(=O)[O-].Cl
InChIInChI=1S/C7H13NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-5H,6H2,1-3H3;1H/b5-4+;
InChIKeyPUKNFWRLBQXPFL-FXRZFVDSSA-N
MW179.65 g/mol
LogP-0.58
Rot. Bonds3

About (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride

(E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride (PubChem CID 10154311) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride.

Molecular Properties

Compound Name(E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride
PubChem CID10154311
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name(E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride
SMILESC[N+](C)(C)C/C=C/C(=O)[O-].Cl
InChIInChI=1S/C7H13NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-5H,6H2,1-3H3;1H/b5-4+;
InChIKeyPUKNFWRLBQXPFL-FXRZFVDSSA-N
XLogP-0.58
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 5-0.58
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 (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride?
The IUPAC name of (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride (CID 10154311) is (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride.
What is the SMILES notation for (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride?
The canonical SMILES for (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride is C[N+](C)(C)C/C=C/C(=O)[O-].Cl.
What is the InChIKey of (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride?
The InChIKey is PUKNFWRLBQXPFL-FXRZFVDSSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-5H,6H2,1-3H3;1H/b5-4+;.
What are the key properties of (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride?
(E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride has a molecular weight of 179.65 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(trimethylazaniumyl)but-2-enoate;hydrochloride is sourced from PubChem (CID 10154311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).