5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one

C15H16O4 — CID 79872561

IUPAC5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESCc1ccc(C)c(COc2coc(CO)cc2=O)c1
InChIInChI=1S/C15H16O4/c1-10-3-4-11(2)12(5-10)8-19-15-9-18-13(7-16)6-14(15)17/h3-6,9,16H,7-8H2,1-2H3
InChIKeyHFKXIVRCZOLRMG-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.33
Rot. Bonds4

About 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one

5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one (PubChem CID 79872561) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
PubChem CID79872561
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESCc1ccc(C)c(COc2coc(CO)cc2=O)c1
InChIInChI=1S/C15H16O4/c1-10-3-4-11(2)12(5-10)8-19-15-9-18-13(7-16)6-14(15)17/h3-6,9,16H,7-8H2,1-2H3
InChIKeyHFKXIVRCZOLRMG-UHFFFAOYSA-N
XLogP2.33
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 71683737
5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
CID 16800618
2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one
CID 79871487
5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16802996
5-(2-hydroxyethoxy)-2-(hydroxymethyl)pyran-4-one
CID 79872385
5-butoxy-2-(hydroxymethyl)pyran-4-one
CID 14749913
[5-chloro-2-[(2,5-dimethylphenyl)methoxy]phenyl]methanol
CID 61482150
[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]methanol
CID 107698577
2-(hydroxymethyl)-5-methylperoxypyran-4-one
CID 138581133
1,4-dimethyl-2-[(2-methylphenoxy)methyl]benzene
CID 60627928
2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 4586138
2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one
CID 79021112

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one (CID 79872561) is 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one is Cc1ccc(C)c(COc2coc(CO)cc2=O)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The InChIKey is HFKXIVRCZOLRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-10-3-4-11(2)12(5-10)8-19-15-9-18-13(7-16)6-14(15)17/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one has a molecular weight of 260.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 79872561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).