4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid

C11H21NO2 — CID 77100757

IUPAC4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(C)C(C)CC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-9(3)12(4)8-7-10(6-2)11(13)14/h7,9H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyNAEZRZADBDRBKV-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.14
Rot. Bonds6

About 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid

4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 77100757) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid
PubChem CID77100757
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(C)C(C)CC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-9(3)12(4)8-7-10(6-2)11(13)14/h7,9H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyNAEZRZADBDRBKV-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid (CID 77100757) is 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCN(C)C(C)CC)C(=O)O.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is NAEZRZADBDRBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-9(3)12(4)8-7-10(6-2)11(13)14/h7,9H,5-6,8H2,1-4H3,(H,13,14).
What are the key properties of 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid?
4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).