4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid

C8H15NO2 — CID 77075837

IUPAC4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid
SMILESCCN(C)CC=C(C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-4-9(3)6-5-7(2)8(10)11/h5H,4,6H2,1-3H3,(H,10,11)
InChIKeyAFDNGZVYEFSOGO-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.97
Rot. Bonds4

About 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid

4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid (PubChem CID 77075837) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid
PubChem CID77075837
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid
SMILESCCN(C)CC=C(C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-4-9(3)6-5-7(2)8(10)11/h5H,4,6H2,1-3H3,(H,10,11)
InChIKeyAFDNGZVYEFSOGO-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.97
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 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid (CID 77075837) is 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid is CCN(C)CC=C(C)C(=O)O.
What is the InChIKey of 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is AFDNGZVYEFSOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-9(3)6-5-7(2)8(10)11/h5H,4,6H2,1-3H3,(H,10,11).
What are the key properties of 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid?
4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).