4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one

C15H14O4 — CID 54694052

IUPAC4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one
SMILESCc1c(CC(=O)c2ccccc2)oc(=O)c(C)c1O
InChIInChI=1S/C15H14O4/c1-9-13(19-15(18)10(2)14(9)17)8-12(16)11-6-4-3-5-7-11/h3-7,17H,8H2,1-2H3
InChIKeyVNFTZOUQEWRYPM-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.39
Rot. Bonds3

About 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one

4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one (PubChem CID 54694052) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one
PubChem CID54694052
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one
SMILESCc1c(CC(=O)c2ccccc2)oc(=O)c(C)c1O
InChIInChI=1S/C15H14O4/c1-9-13(19-15(18)10(2)14(9)17)8-12(16)11-6-4-3-5-7-11/h3-7,17H,8H2,1-2H3
InChIKeyVNFTZOUQEWRYPM-UHFFFAOYSA-N
XLogP2.39
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one (CID 54694052) is 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one is Cc1c(CC(=O)c2ccccc2)oc(=O)c(C)c1O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one?
The InChIKey is VNFTZOUQEWRYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-9-13(19-15(18)10(2)14(9)17)8-12(16)11-6-4-3-5-7-11/h3-7,17H,8H2,1-2H3.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one?
4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one has a molecular weight of 258.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-phenacylpyran-2-one is sourced from PubChem (CID 54694052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).