2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate

C11H17NO4 — CID 87157234

IUPAC2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate
SMILESC=CC(=O)NCCOC(=O)C(C)C(C)C=O
InChIInChI=1S/C11H17NO4/c1-4-10(14)12-5-6-16-11(15)9(3)8(2)7-13/h4,7-9H,1,5-6H2,2-3H3,(H,12,14)
InChIKeyDWBVUKUNXCFDFI-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.30
Rot. Bonds7

About 2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate

2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate (PubChem CID 87157234) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Name2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate
PubChem CID87157234
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate
SMILESC=CC(=O)NCCOC(=O)C(C)C(C)C=O
InChIInChI=1S/C11H17NO4/c1-4-10(14)12-5-6-16-11(15)9(3)8(2)7-13/h4,7-9H,1,5-6H2,2-3H3,(H,12,14)
InChIKeyDWBVUKUNXCFDFI-UHFFFAOYSA-N
XLogP0.30
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 ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate?
The IUPAC name of 2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate (CID 87157234) is 2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for 2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate?
The canonical SMILES for 2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate is C=CC(=O)NCCOC(=O)C(C)C(C)C=O.
What is the InChIKey of 2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate?
The InChIKey is DWBVUKUNXCFDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-10(14)12-5-6-16-11(15)9(3)8(2)7-13/h4,7-9H,1,5-6H2,2-3H3,(H,12,14).
What are the key properties of 2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate?
2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate has a molecular weight of 227.26 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 87157234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).