methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride

C8H16ClNO2 — CID 162393095

IUPACmethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride
SMILESCOC(=O)/C(C)=C/CN(C)C.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-7(8(10)11-4)5-6-9(2)3;/h5H,6H2,1-4H3;1H/b7-5+;
InChIKeyAUSOXJBHEOBKFC-GZOLSCHFSA-N
MW193.67 g/mol
LogP1.09
Rot. Bonds3

About methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride

methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride (PubChem CID 162393095) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride
PubChem CID162393095
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Namemethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride
SMILESCOC(=O)/C(C)=C/CN(C)C.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-7(8(10)11-4)5-6-9(2)3;/h5H,6H2,1-4H3;1H/b7-5+;
InChIKeyAUSOXJBHEOBKFC-GZOLSCHFSA-N
XLogP1.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride (CID 162393095) is methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride is COC(=O)/C(C)=C/CN(C)C.Cl.
What is the InChIKey of methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride?
The InChIKey is AUSOXJBHEOBKFC-GZOLSCHFSA-N. The full InChI is InChI=1S/C8H15NO2.ClH/c1-7(8(10)11-4)5-6-9(2)3;/h5H,6H2,1-4H3;1H/b7-5+;.
What are the key properties of methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride?
methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride has a molecular weight of 193.67 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;hydrochloride is sourced from PubChem (CID 162393095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).