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

C13H25NO2 — CID 77076086

IUPAC4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid
SMILESCCC(CC)CN(CC)CC=C(C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-5-12(6-2)10-14(7-3)9-8-11(4)13(15)16/h8,12H,5-7,9-10H2,1-4H3,(H,15,16)
InChIKeyFQGYKPZTEVONJT-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.78
Rot. Bonds8

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

4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid (PubChem CID 77076086) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid
PubChem CID77076086
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid
SMILESCCC(CC)CN(CC)CC=C(C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-5-12(6-2)10-14(7-3)9-8-11(4)13(15)16/h8,12H,5-7,9-10H2,1-4H3,(H,15,16)
InChIKeyFQGYKPZTEVONJT-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.78
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(2-ethylbutyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid (CID 77076086) is 4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid is CCC(CC)CN(CC)CC=C(C)C(=O)O.
What is the InChIKey of 4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is FQGYKPZTEVONJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-12(6-2)10-14(7-3)9-8-11(4)13(15)16/h8,12H,5-7,9-10H2,1-4H3,(H,15,16).
What are the key properties of 4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid?
4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).