1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione

C13H19NO3 — CID 10037163

IUPAC1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione
SMILESC=CCCC1CCCN(C(=O)CC(C)=O)C1=O
InChIInChI=1S/C13H19NO3/c1-3-4-6-11-7-5-8-14(13(11)17)12(16)9-10(2)15/h3,11H,1,4-9H2,2H3
InChIKeyISKQVMCRZQSKOT-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.70
Rot. Bonds5

About 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione

1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione (PubChem CID 10037163) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione
PubChem CID10037163
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione
SMILESC=CCCC1CCCN(C(=O)CC(C)=O)C1=O
InChIInChI=1S/C13H19NO3/c1-3-4-6-11-7-5-8-14(13(11)17)12(16)9-10(2)15/h3,11H,1,4-9H2,2H3
InChIKeyISKQVMCRZQSKOT-UHFFFAOYSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione?
The IUPAC name of 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione (CID 10037163) is 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione is C=CCCC1CCCN(C(=O)CC(C)=O)C1=O.
What is the InChIKey of 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione?
The InChIKey is ISKQVMCRZQSKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-6-11-7-5-8-14(13(11)17)12(16)9-10(2)15/h3,11H,1,4-9H2,2H3.
What are the key properties of 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione?
1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione has a molecular weight of 237.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-3-enyl-2-oxopiperidin-1-yl)butane-1,3-dione is sourced from PubChem (CID 10037163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).