3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one

C8H10O4 — CID 10630973

IUPAC3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one
SMILESCOc1cc(C)oc(=O)c1CO
InChIInChI=1S/C8H10O4/c1-5-3-7(11-2)6(4-9)8(10)12-5/h3,9H,4H2,1-2H3
InChIKeyCDFPHNABWPDHQD-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.45
Rot. Bonds2

About 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one

3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one (PubChem CID 10630973) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one
PubChem CID10630973
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one
SMILESCOc1cc(C)oc(=O)c1CO
InChIInChI=1S/C8H10O4/c1-5-3-7(11-2)6(4-9)8(10)12-5/h3,9H,4H2,1-2H3
InChIKeyCDFPHNABWPDHQD-UHFFFAOYSA-N
XLogP0.45
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one (CID 10630973) is 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one is COc1cc(C)oc(=O)c1CO.
What is the InChIKey of 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one?
The InChIKey is CDFPHNABWPDHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-3-7(11-2)6(4-9)8(10)12-5/h3,9H,4H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one?
3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one has a molecular weight of 170.16 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 10630973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).