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

C7H13NO2 — CID 62343925

IUPAC(E)-4-[ethyl(methyl)amino]but-2-enoic acid
SMILESCCN(C)C/C=C/C(=O)O
InChIInChI=1S/C7H13NO2/c1-3-8(2)6-4-5-7(9)10/h4-5H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyPJSVSBSQPJIHNV-SNAWJCMRSA-N
MW143.19 g/mol
LogP0.58
Rot. Bonds4

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

(E)-4-[ethyl(methyl)amino]but-2-enoic acid (PubChem CID 62343925) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (E)-4-[ethyl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[ethyl(methyl)amino]but-2-enoic acid
PubChem CID62343925
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(E)-4-[ethyl(methyl)amino]but-2-enoic acid
SMILESCCN(C)C/C=C/C(=O)O
InChIInChI=1S/C7H13NO2/c1-3-8(2)6-4-5-7(9)10/h4-5H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyPJSVSBSQPJIHNV-SNAWJCMRSA-N
XLogP0.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.58
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-[ethyl(methyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[ethyl(methyl)amino]but-2-enoic acid (CID 62343925) is (E)-4-[ethyl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[ethyl(methyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[ethyl(methyl)amino]but-2-enoic acid is CCN(C)C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[ethyl(methyl)amino]but-2-enoic acid?
The InChIKey is PJSVSBSQPJIHNV-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-8(2)6-4-5-7(9)10/h4-5H,3,6H2,1-2H3,(H,9,10)/b5-4+.
What are the key properties of (E)-4-[ethyl(methyl)amino]but-2-enoic acid?
(E)-4-[ethyl(methyl)amino]but-2-enoic acid has a molecular weight of 143.19 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 62343925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).