2-(2,3-dihydroxypropyl)-6-methylpyran-4-one

C9H12O4 — CID 151846756

IUPAC2-(2,3-dihydroxypropyl)-6-methylpyran-4-one
SMILESCc1cc(=O)cc(CC(O)CO)o1
InChIInChI=1S/C9H12O4/c1-6-2-7(11)3-9(13-6)4-8(12)5-10/h2-3,8,10,12H,4-5H2,1H3
InChIKeySHUWGLGIIMNNGK-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.16
Rot. Bonds3

About 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one

2-(2,3-dihydroxypropyl)-6-methylpyran-4-one (PubChem CID 151846756) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-6-methylpyran-4-one
PubChem CID151846756
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-(2,3-dihydroxypropyl)-6-methylpyran-4-one
SMILESCc1cc(=O)cc(CC(O)CO)o1
InChIInChI=1S/C9H12O4/c1-6-2-7(11)3-9(13-6)4-8(12)5-10/h2-3,8,10,12H,4-5H2,1H3
InChIKeySHUWGLGIIMNNGK-UHFFFAOYSA-N
XLogP-0.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one?
The IUPAC name of 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one (CID 151846756) is 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one is Cc1cc(=O)cc(CC(O)CO)o1.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one?
The InChIKey is SHUWGLGIIMNNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6-2-7(11)3-9(13-6)4-8(12)5-10/h2-3,8,10,12H,4-5H2,1H3.
What are the key properties of 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one?
2-(2,3-dihydroxypropyl)-6-methylpyran-4-one has a molecular weight of 184.19 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-6-methylpyran-4-one is sourced from PubChem (CID 151846756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).