5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione

C16H21NO3 — CID 2946900

IUPAC5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione
SMILESCCC1(CC)C(=O)C(C)(C)C(=O)OC1c1ccccn1
InChIInChI=1S/C16H21NO3/c1-5-16(6-2)12(11-9-7-8-10-17-11)20-14(19)15(3,4)13(16)18/h7-10,12H,5-6H2,1-4H3
InChIKeyLRPHGLCFXAYNKR-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.08
Rot. Bonds3

About 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione

5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione (PubChem CID 2946900) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione.

Molecular Properties

Compound Name5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione
PubChem CID2946900
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione
SMILESCCC1(CC)C(=O)C(C)(C)C(=O)OC1c1ccccn1
InChIInChI=1S/C16H21NO3/c1-5-16(6-2)12(11-9-7-8-10-17-11)20-14(19)15(3,4)13(16)18/h7-10,12H,5-6H2,1-4H3
InChIKeyLRPHGLCFXAYNKR-UHFFFAOYSA-N
XLogP3.08
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione?
The IUPAC name of 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione (CID 2946900) is 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione.
What is the SMILES notation for 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione?
The canonical SMILES for 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione is CCC1(CC)C(=O)C(C)(C)C(=O)OC1c1ccccn1.
What is the InChIKey of 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione?
The InChIKey is LRPHGLCFXAYNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-16(6-2)12(11-9-7-8-10-17-11)20-14(19)15(3,4)13(16)18/h7-10,12H,5-6H2,1-4H3.
What are the key properties of 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione?
5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione has a molecular weight of 275.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-3,3-dimethyl-6-pyridin-2-yloxane-2,4-dione is sourced from PubChem (CID 2946900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).