(E)-4-(dimethylamino)but-2-enoic acid

C6H11NO2 — CID 14805664

IUPAC(E)-4-(dimethylamino)but-2-enoic acid
SMILESCN(C)C/C=C/C(=O)O
InChIInChI=1S/C6H11NO2/c1-7(2)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)/b4-3+
InChIKeyITGIYLMMAABTHC-ONEGZZNKSA-N
MW129.16 g/mol
LogP0.19
Rot. Bonds3

About (E)-4-(dimethylamino)but-2-enoic acid

(E)-4-(dimethylamino)but-2-enoic acid (PubChem CID 14805664) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(dimethylamino)but-2-enoic acid
PubChem CID14805664
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(E)-4-(dimethylamino)but-2-enoic acid
SMILESCN(C)C/C=C/C(=O)O
InChIInChI=1S/C6H11NO2/c1-7(2)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)/b4-3+
InChIKeyITGIYLMMAABTHC-ONEGZZNKSA-N
XLogP0.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.19
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-(dimethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(dimethylamino)but-2-enoic acid (CID 14805664) is (E)-4-(dimethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(dimethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(dimethylamino)but-2-enoic acid is CN(C)C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(dimethylamino)but-2-enoic acid?
The InChIKey is ITGIYLMMAABTHC-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H11NO2/c1-7(2)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)/b4-3+.
What are the key properties of (E)-4-(dimethylamino)but-2-enoic acid?
(E)-4-(dimethylamino)but-2-enoic acid has a molecular weight of 129.16 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)but-2-enoic acid is sourced from PubChem (CID 14805664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).