2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate

C11H17NO4 — CID 144788108

IUPAC2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate
SMILESC=C(C)C(=O)NCCOC(=O)CCC(C)=O
InChIInChI=1S/C11H17NO4/c1-8(2)11(15)12-6-7-16-10(14)5-4-9(3)13/h1,4-7H2,2-3H3,(H,12,15)
InChIKeyYZJLIEPJYIONIA-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.59
Rot. Bonds7

About 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate

2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate (PubChem CID 144788108) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate
PubChem CID144788108
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate
SMILESC=C(C)C(=O)NCCOC(=O)CCC(C)=O
InChIInChI=1S/C11H17NO4/c1-8(2)11(15)12-6-7-16-10(14)5-4-9(3)13/h1,4-7H2,2-3H3,(H,12,15)
InChIKeyYZJLIEPJYIONIA-UHFFFAOYSA-N
XLogP0.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate?
The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate (CID 144788108) is 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate is C=C(C)C(=O)NCCOC(=O)CCC(C)=O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate?
The InChIKey is YZJLIEPJYIONIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(2)11(15)12-6-7-16-10(14)5-4-9(3)13/h1,4-7H2,2-3H3,(H,12,15).
What are the key properties of 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate?
2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate has a molecular weight of 227.26 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)ethyl 4-oxopentanoate is sourced from PubChem (CID 144788108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).