1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione

C11H17NO3 — CID 11052944

IUPAC1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione
SMILESC=CCC(C(C)=O)C(=O)N1CCOCC1
InChIInChI=1S/C11H17NO3/c1-3-4-10(9(2)13)11(14)12-5-7-15-8-6-12/h3,10H,1,4-8H2,2H3
InChIKeyZLLQIXTUMPLUFS-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.63
Rot. Bonds4

About 1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione

1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione (PubChem CID 11052944) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione.

Molecular Properties

Compound Name1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione
PubChem CID11052944
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione
SMILESC=CCC(C(C)=O)C(=O)N1CCOCC1
InChIInChI=1S/C11H17NO3/c1-3-4-10(9(2)13)11(14)12-5-7-15-8-6-12/h3,10H,1,4-8H2,2H3
InChIKeyZLLQIXTUMPLUFS-UHFFFAOYSA-N
XLogP0.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.63
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-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione?
The IUPAC name of 1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione (CID 11052944) is 1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione.
What is the SMILES notation for 1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione?
The canonical SMILES for 1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione is C=CCC(C(C)=O)C(=O)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione?
The InChIKey is ZLLQIXTUMPLUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-4-10(9(2)13)11(14)12-5-7-15-8-6-12/h3,10H,1,4-8H2,2H3.
What are the key properties of 1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione?
1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione has a molecular weight of 211.26 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-prop-2-enylbutane-1,3-dione is sourced from PubChem (CID 11052944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).