3-[2-(diethylamino)ethyl]pentane-2,4-dione

C11H21NO2 — CID 559353

IUPAC3-[2-(diethylamino)ethyl]pentane-2,4-dione
SMILESCCN(CC)CCC(C(C)=O)C(C)=O
InChIInChI=1S/C11H21NO2/c1-5-12(6-2)8-7-11(9(3)13)10(4)14/h11H,5-8H2,1-4H3
InChIKeyZJSHUBNIFBGLFU-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.51
Rot. Bonds7

About 3-[2-(diethylamino)ethyl]pentane-2,4-dione

3-[2-(diethylamino)ethyl]pentane-2,4-dione (PubChem CID 559353) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]pentane-2,4-dione
PubChem CID559353
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-[2-(diethylamino)ethyl]pentane-2,4-dione
SMILESCCN(CC)CCC(C(C)=O)C(C)=O
InChIInChI=1S/C11H21NO2/c1-5-12(6-2)8-7-11(9(3)13)10(4)14/h11H,5-8H2,1-4H3
InChIKeyZJSHUBNIFBGLFU-UHFFFAOYSA-N
XLogP1.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]pentane-2,4-dione?
The IUPAC name of 3-[2-(diethylamino)ethyl]pentane-2,4-dione (CID 559353) is 3-[2-(diethylamino)ethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]pentane-2,4-dione?
The canonical SMILES for 3-[2-(diethylamino)ethyl]pentane-2,4-dione is CCN(CC)CCC(C(C)=O)C(C)=O.
What is the InChIKey of 3-[2-(diethylamino)ethyl]pentane-2,4-dione?
The InChIKey is ZJSHUBNIFBGLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-12(6-2)8-7-11(9(3)13)10(4)14/h11H,5-8H2,1-4H3.
What are the key properties of 3-[2-(diethylamino)ethyl]pentane-2,4-dione?
3-[2-(diethylamino)ethyl]pentane-2,4-dione has a molecular weight of 199.29 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]pentane-2,4-dione is sourced from PubChem (CID 559353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).