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

C11H21NO2 — CID 77074839

IUPAC4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid
SMILESCCCCN(CC)CC=C(C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-6-8-12(5-2)9-7-10(3)11(13)14/h7H,4-6,8-9H2,1-3H3,(H,13,14)
InChIKeyYDUWSCXVQRCVDJ-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.14
Rot. Bonds7

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

4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid (PubChem CID 77074839) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid
PubChem CID77074839
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid
SMILESCCCCN(CC)CC=C(C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-6-8-12(5-2)9-7-10(3)11(13)14/h7H,4-6,8-9H2,1-3H3,(H,13,14)
InChIKeyYDUWSCXVQRCVDJ-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.14
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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Related Compounds

(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid
CID 102994735
4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid
CID 77076086
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-methylbut-2-enoic acid
CID 79387617
2-methyl-4-[methyl(propyl)amino]but-2-enoic acid
CID 77076306
4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid
CID 77074530
4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid
CID 77075837
4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid
CID 57099992
4-[bis(prop-2-enyl)amino]-2-methylbut-2-enoic acid
CID 77074022
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
4-[butyl(ethyl)amino]butanoic acid
CID 20991778
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid (CID 77074839) is 4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid is CCCCN(CC)CC=C(C)C(=O)O.
What is the InChIKey of 4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is YDUWSCXVQRCVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-6-8-12(5-2)9-7-10(3)11(13)14/h7H,4-6,8-9H2,1-3H3,(H,13,14).
What are the key properties of 4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid?
4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).