(E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride

C7H14ClNO2 — CID 118519847

IUPAC(E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride
SMILESCCN(C)C/C=C/C(=O)O.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-3-8(2)6-4-5-7(9)10;/h4-5H,3,6H2,1-2H3,(H,9,10);1H/b5-4+;
InChIKeyFLMGUUBHCFKZIW-FXRZFVDSSA-N
MW179.65 g/mol
LogP1.00
Rot. Bonds4

About (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride

(E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride (PubChem CID 118519847) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride
PubChem CID118519847
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name(E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride
SMILESCCN(C)C/C=C/C(=O)O.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-3-8(2)6-4-5-7(9)10;/h4-5H,3,6H2,1-2H3,(H,9,10);1H/b5-4+;
InChIKeyFLMGUUBHCFKZIW-FXRZFVDSSA-N
XLogP1.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride (CID 118519847) is (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride is CCN(C)C/C=C/C(=O)O.Cl.
What is the InChIKey of (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride?
The InChIKey is FLMGUUBHCFKZIW-FXRZFVDSSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-3-8(2)6-4-5-7(9)10;/h4-5H,3,6H2,1-2H3,(H,9,10);1H/b5-4+;.
What are the key properties of (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride?
(E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride has a molecular weight of 179.65 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl(methyl)amino]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 118519847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).