4-(Dimethylamino)but-2-enoic acid (HCID 53395245)

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Basic information

Standard SMILES: CN(C)CC=CC(=O)O
InChIKey: ITGIYLMMAABTHC-UHFFFAOYSA-N
Molecular formula: C6H11NO2
Average molar mass: 129.16 g/mol
Monoisotopic mass: 129.07897859

Names & identifiers

Preferred name: 4-(Dimethylamino)but-2-enoic acid
IUPAC: 4-(dimethylamino)but-2-enoic acid

Names & synonyms

2-Butenoic acid, 4-(dimethylamino)-4-(DIMETHYLAMINO)BUT-2-ENOIC ACID(z)-4-(dimethylamino)but-2-enoic acid2-Butenoicacid,4-(dimethylamino)-,(E)-(9ci)SCHEMBL6921374-dimethylamino-2-butenoic acidITGIYLMMAABTHC-UHFFFAOYSA-NDB-063816H37443F869358

Database identifiers

PubChem CID: 53395245

Properties

Computed structural properties

XLogP: -2.2
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 118

Related reactions

31 records

New reaction record

HRID 89513As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 101722As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 107015As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 113880As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 115116As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 141527As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 171900As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 173140As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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