3,5-dimethoxy-2-methylpyran-4-one

C8H10O4 — CID 10419590

IUPAC3,5-dimethoxy-2-methylpyran-4-one
SMILESCOc1coc(C)c(OC)c1=O
InChIInChI=1S/C8H10O4/c1-5-8(11-3)7(9)6(10-2)4-12-5/h4H,1-3H3
InChIKeyJZYZONUPRTWCMF-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.97
Rot. Bonds2

About 3,5-dimethoxy-2-methylpyran-4-one

3,5-dimethoxy-2-methylpyran-4-one (PubChem CID 10419590) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3,5-dimethoxy-2-methylpyran-4-one.

Molecular Properties

Compound Name3,5-dimethoxy-2-methylpyran-4-one
PubChem CID10419590
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3,5-dimethoxy-2-methylpyran-4-one
SMILESCOc1coc(C)c(OC)c1=O
InChIInChI=1S/C8H10O4/c1-5-8(11-3)7(9)6(10-2)4-12-5/h4H,1-3H3
InChIKeyJZYZONUPRTWCMF-UHFFFAOYSA-N
XLogP0.97
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-methylpyran-4-one?
The IUPAC name of 3,5-dimethoxy-2-methylpyran-4-one (CID 10419590) is 3,5-dimethoxy-2-methylpyran-4-one.
What is the SMILES notation for 3,5-dimethoxy-2-methylpyran-4-one?
The canonical SMILES for 3,5-dimethoxy-2-methylpyran-4-one is COc1coc(C)c(OC)c1=O.
What is the InChIKey of 3,5-dimethoxy-2-methylpyran-4-one?
The InChIKey is JZYZONUPRTWCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-8(11-3)7(9)6(10-2)4-12-5/h4H,1-3H3.
What are the key properties of 3,5-dimethoxy-2-methylpyran-4-one?
3,5-dimethoxy-2-methylpyran-4-one has a molecular weight of 170.16 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-methylpyran-4-one is sourced from PubChem (CID 10419590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).