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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Related Compounds

3-hydroxy-4-iodo-3-methyl-5-phenylfuran-2-one
CID 121222502
1,1-dimethyl-4-phenyl-3-propylnaphthalen-2-one
CID 132604356
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one
CID 19918947
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
CID 10013127
2,5-dimethyl-3,6-diphenyl-1,4-dioxine
CID 86144116
4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one
CID 134894289
5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
CID 11771851
2,2,3,3,4,4,5-heptamethyl-6-phenylpyran
CID 20652960
3,5-diethyl-2,6-diphenylpyran-4-one
CID 59161433
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one
CID 171987741

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).