5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione

C15H16O3 — CID 22213990

IUPAC5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione
SMILESCCC1=C(c2ccccc2)OC(=O)C(C)(C)C1=O
InChIInChI=1S/C15H16O3/c1-4-11-12(10-8-6-5-7-9-10)18-14(17)15(2,3)13(11)16/h5-9H,4H2,1-3H3
InChIKeyBQPAWDZXYAHBPO-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.96
Rot. Bonds2

About 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione

5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione (PubChem CID 22213990) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione
PubChem CID22213990
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione
SMILESCCC1=C(c2ccccc2)OC(=O)C(C)(C)C1=O
InChIInChI=1S/C15H16O3/c1-4-11-12(10-8-6-5-7-9-10)18-14(17)15(2,3)13(11)16/h5-9H,4H2,1-3H3
InChIKeyBQPAWDZXYAHBPO-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.96
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 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione?
The IUPAC name of 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione (CID 22213990) is 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione?
The canonical SMILES for 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione is CCC1=C(c2ccccc2)OC(=O)C(C)(C)C1=O.
What is the InChIKey of 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione?
The InChIKey is BQPAWDZXYAHBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-4-11-12(10-8-6-5-7-9-10)18-14(17)15(2,3)13(11)16/h5-9H,4H2,1-3H3.
What are the key properties of 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione?
5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione has a molecular weight of 244.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione is sourced from PubChem (CID 22213990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).