methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate

C11H19NO3 — CID 23452259

IUPACmethyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate
SMILESC=C(C(=O)OC)C(C)C(=O)NCCCC
InChIInChI=1S/C11H19NO3/c1-5-6-7-12-10(13)8(2)9(3)11(14)15-4/h8H,3,5-7H2,1-2,4H3,(H,12,13)
InChIKeyCOISFXHFLSWHPZ-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.27
Rot. Bonds6

About methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate

methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate (PubChem CID 23452259) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate
PubChem CID23452259
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate
SMILESC=C(C(=O)OC)C(C)C(=O)NCCCC
InChIInChI=1S/C11H19NO3/c1-5-6-7-12-10(13)8(2)9(3)11(14)15-4/h8H,3,5-7H2,1-2,4H3,(H,12,13)
InChIKeyCOISFXHFLSWHPZ-UHFFFAOYSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate?
The IUPAC name of methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate (CID 23452259) is methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate.
What is the SMILES notation for methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate?
The canonical SMILES for methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate is C=C(C(=O)OC)C(C)C(=O)NCCCC.
What is the InChIKey of methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate?
The InChIKey is COISFXHFLSWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-6-7-12-10(13)8(2)9(3)11(14)15-4/h8H,3,5-7H2,1-2,4H3,(H,12,13).
What are the key properties of methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate?
methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate has a molecular weight of 213.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 23452259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).