2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C8H10O4 — CID 18922783

IUPAC2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCCc1oc(CO)cc(=O)c1O
InChIInChI=1S/C8H10O4/c1-2-7-8(11)6(10)3-5(4-9)12-7/h3,9,11H,2,4H2,1H3
InChIKeyFIXXNEICIXFOID-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.40
Rot. Bonds2

About 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 18922783) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID18922783
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCCc1oc(CO)cc(=O)c1O
InChIInChI=1S/C8H10O4/c1-2-7-8(11)6(10)3-5(4-9)12-7/h3,9,11H,2,4H2,1H3
InChIKeyFIXXNEICIXFOID-UHFFFAOYSA-N
XLogP0.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 18922783) is 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one is CCc1oc(CO)cc(=O)c1O.
What is the InChIKey of 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is FIXXNEICIXFOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-7-8(11)6(10)3-5(4-9)12-7/h3,9,11H,2,4H2,1H3.
What are the key properties of 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 170.16 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 18922783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).