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

C10H14O4 — CID 142476474

IUPAC3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one
SMILESCC(C)Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C10H14O4/c1-6(2)3-9-10(13)8(12)4-7(5-11)14-9/h4,6,11,13H,3,5H2,1-2H3
InChIKeyWPPZSSNZNRINNJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.04
Rot. Bonds3

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

3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one (PubChem CID 142476474) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one
PubChem CID142476474
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one
SMILESCC(C)Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C10H14O4/c1-6(2)3-9-10(13)8(12)4-7(5-11)14-9/h4,6,11,13H,3,5H2,1-2H3
InChIKeyWPPZSSNZNRINNJ-UHFFFAOYSA-N
XLogP1.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one (CID 142476474) is 3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one is CC(C)Cc1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one?
The InChIKey is WPPZSSNZNRINNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(2)3-9-10(13)8(12)4-7(5-11)14-9/h4,6,11,13H,3,5H2,1-2H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one has a molecular weight of 198.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one is sourced from PubChem (CID 142476474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).