2-[2-(dimethylamino)ethyl]but-3-enoic acid

C8H15NO2 — CID 130193595

IUPAC2-[2-(dimethylamino)ethyl]but-3-enoic acid
SMILESC=CC(CCN(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-4-7(8(10)11)5-6-9(2)3/h4,7H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyTZIRAJHLNDUQOM-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.82
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]but-3-enoic acid

2-[2-(dimethylamino)ethyl]but-3-enoic acid (PubChem CID 130193595) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]but-3-enoic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]but-3-enoic acid
PubChem CID130193595
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-[2-(dimethylamino)ethyl]but-3-enoic acid
SMILESC=CC(CCN(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-4-7(8(10)11)5-6-9(2)3/h4,7H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyTZIRAJHLNDUQOM-UHFFFAOYSA-N
XLogP0.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]but-3-enoic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl]but-3-enoic acid (CID 130193595) is 2-[2-(dimethylamino)ethyl]but-3-enoic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]but-3-enoic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]but-3-enoic acid is C=CC(CCN(C)C)C(=O)O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]but-3-enoic acid?
The InChIKey is TZIRAJHLNDUQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-7(8(10)11)5-6-9(2)3/h4,7H,1,5-6H2,2-3H3,(H,10,11).
What are the key properties of 2-[2-(dimethylamino)ethyl]but-3-enoic acid?
2-[2-(dimethylamino)ethyl]but-3-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]but-3-enoic acid is sourced from PubChem (CID 130193595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).