3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one

C8H10O4 — CID 10797228

IUPAC3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(C(C)O)o1
InChIInChI=1S/C8H10O4/c1-4-3-6(10)7(11)8(12-4)5(2)9/h3,5,9,11H,1-2H3
InChIKeyBVNIINNLOJTGQF-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.71
Rot. Bonds1

About 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one

3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one (PubChem CID 10797228) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one
PubChem CID10797228
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(C(C)O)o1
InChIInChI=1S/C8H10O4/c1-4-3-6(10)7(11)8(12-4)5(2)9/h3,5,9,11H,1-2H3
InChIKeyBVNIINNLOJTGQF-UHFFFAOYSA-N
XLogP0.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one (CID 10797228) is 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one is Cc1cc(=O)c(O)c(C(C)O)o1.
What is the InChIKey of 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one?
The InChIKey is BVNIINNLOJTGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-3-6(10)7(11)8(12-4)5(2)9/h3,5,9,11H,1-2H3.
What are the key properties of 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one?
3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one has a molecular weight of 170.16 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-hydroxyethyl)-6-methylpyran-4-one is sourced from PubChem (CID 10797228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).