3-hydroxy-2-(1-hydroxypropyl)pyran-4-one

C8H10O4 — CID 11084309

IUPAC3-hydroxy-2-(1-hydroxypropyl)pyran-4-one
SMILESCCC(O)c1occc(=O)c1O
InChIInChI=1S/C8H10O4/c1-2-5(9)8-7(11)6(10)3-4-12-8/h3-5,9,11H,2H2,1H3
InChIKeyXUBLYXQAOYVSCH-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.79
Rot. Bonds2

About 3-hydroxy-2-(1-hydroxypropyl)pyran-4-one

3-hydroxy-2-(1-hydroxypropyl)pyran-4-one (PubChem CID 11084309) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-hydroxy-2-(1-hydroxypropyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(1-hydroxypropyl)pyran-4-one
PubChem CID11084309
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-hydroxy-2-(1-hydroxypropyl)pyran-4-one
SMILESCCC(O)c1occc(=O)c1O
InChIInChI=1S/C8H10O4/c1-2-5(9)8-7(11)6(10)3-4-12-8/h3-5,9,11H,2H2,1H3
InChIKeyXUBLYXQAOYVSCH-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
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-hydroxypropyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-(1-hydroxypropyl)pyran-4-one (CID 11084309) is 3-hydroxy-2-(1-hydroxypropyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(1-hydroxypropyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-(1-hydroxypropyl)pyran-4-one is CCC(O)c1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-(1-hydroxypropyl)pyran-4-one?
The InChIKey is XUBLYXQAOYVSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-5(9)8-7(11)6(10)3-4-12-8/h3-5,9,11H,2H2,1H3.
What are the key properties of 3-hydroxy-2-(1-hydroxypropyl)pyran-4-one?
3-hydroxy-2-(1-hydroxypropyl)pyran-4-one has a molecular weight of 170.16 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-hydroxypropyl)pyran-4-one is sourced from PubChem (CID 11084309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).