1-(prop-2-enoylamino)butyl 3-oxopentanoate

C12H19NO4 — CID 174993038

IUPAC1-(prop-2-enoylamino)butyl 3-oxopentanoate
SMILESC=CC(=O)NC(CCC)OC(=O)CC(=O)CC
InChIInChI=1S/C12H19NO4/c1-4-7-11(13-10(15)6-3)17-12(16)8-9(14)5-2/h6,11H,3-5,7-8H2,1-2H3,(H,13,15)
InChIKeyKNZKZCJKKLCIAF-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.33
Rot. Bonds8

About 1-(prop-2-enoylamino)butyl 3-oxopentanoate

1-(prop-2-enoylamino)butyl 3-oxopentanoate (PubChem CID 174993038) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(prop-2-enoylamino)butyl 3-oxopentanoate.

Molecular Properties

Compound Name1-(prop-2-enoylamino)butyl 3-oxopentanoate
PubChem CID174993038
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-(prop-2-enoylamino)butyl 3-oxopentanoate
SMILESC=CC(=O)NC(CCC)OC(=O)CC(=O)CC
InChIInChI=1S/C12H19NO4/c1-4-7-11(13-10(15)6-3)17-12(16)8-9(14)5-2/h6,11H,3-5,7-8H2,1-2H3,(H,13,15)
InChIKeyKNZKZCJKKLCIAF-UHFFFAOYSA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enoylamino)butyl 3-oxopentanoate?
The IUPAC name of 1-(prop-2-enoylamino)butyl 3-oxopentanoate (CID 174993038) is 1-(prop-2-enoylamino)butyl 3-oxopentanoate.
What is the SMILES notation for 1-(prop-2-enoylamino)butyl 3-oxopentanoate?
The canonical SMILES for 1-(prop-2-enoylamino)butyl 3-oxopentanoate is C=CC(=O)NC(CCC)OC(=O)CC(=O)CC.
What is the InChIKey of 1-(prop-2-enoylamino)butyl 3-oxopentanoate?
The InChIKey is KNZKZCJKKLCIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-7-11(13-10(15)6-3)17-12(16)8-9(14)5-2/h6,11H,3-5,7-8H2,1-2H3,(H,13,15).
What are the key properties of 1-(prop-2-enoylamino)butyl 3-oxopentanoate?
1-(prop-2-enoylamino)butyl 3-oxopentanoate has a molecular weight of 241.29 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enoylamino)butyl 3-oxopentanoate is sourced from PubChem (CID 174993038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).