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

C14H27NO2 — CID 77101424

IUPAC2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid
SMILESCCC(=CCN(CC)CC(CC)CC)C(=O)O
InChIInChI=1S/C14H27NO2/c1-5-12(6-2)11-15(8-4)10-9-13(7-3)14(16)17/h9,12H,5-8,10-11H2,1-4H3,(H,16,17)
InChIKeyCBXFLYRXGNGZLE-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.17
Rot. Bonds9

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

2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid (PubChem CID 77101424) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid
PubChem CID77101424
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid
SMILESCCC(=CCN(CC)CC(CC)CC)C(=O)O
InChIInChI=1S/C14H27NO2/c1-5-12(6-2)11-15(8-4)10-9-13(7-3)14(16)17/h9,12H,5-8,10-11H2,1-4H3,(H,16,17)
InChIKeyCBXFLYRXGNGZLE-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.17
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 2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid (CID 77101424) is 2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid is CCC(=CCN(CC)CC(CC)CC)C(=O)O.
What is the InChIKey of 2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid?
The InChIKey is CBXFLYRXGNGZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-12(6-2)11-15(8-4)10-9-13(7-3)14(16)17/h9,12H,5-8,10-11H2,1-4H3,(H,16,17).
What are the key properties of 2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid?
2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid is sourced from PubChem (CID 77101424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).