2-(hydroxymethyl)-5-propoxypyran-4-one

C9H12O4 — CID 42625752

IUPAC2-(hydroxymethyl)-5-propoxypyran-4-one
SMILESCCCOc1coc(CO)cc1=O
InChIInChI=1S/C9H12O4/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h4,6,10H,2-3,5H2,1H3
InChIKeyYBDOGBLJVCCXPL-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.92
Rot. Bonds4

About 2-(hydroxymethyl)-5-propoxypyran-4-one

2-(hydroxymethyl)-5-propoxypyran-4-one (PubChem CID 42625752) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-propoxypyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-propoxypyran-4-one
PubChem CID42625752
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-(hydroxymethyl)-5-propoxypyran-4-one
SMILESCCCOc1coc(CO)cc1=O
InChIInChI=1S/C9H12O4/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h4,6,10H,2-3,5H2,1H3
InChIKeyYBDOGBLJVCCXPL-UHFFFAOYSA-N
XLogP0.92
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Kojic Acid
CID 3840
2-(hydroxymethyl)-5-methoxy-4H-pyran-4-one
CID 234556
3-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
CID 9869622
3-hydroxy-2-(hydroxymethyl)-6-methyl-4H-pyran-4-one
CID 10511097
5-Methoxy-4-oxo-4H-pyran-2-carboxylic acid
CID 11992679
5-Methoxy-2-(methoxymethyl)-4-pyranone
CID 3252046
6-Ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010940
4H-Pyran-2-carboxylic acid, 6-(ethoxymethyl)-3-hydroxy-4-oxo-
CID 3010946
3-Hydroxy-2,6-bis(hydroxymethyl)-4-pyrone
CID 2747691
4H-Pyran-4-one, 2-BuOMe-5-hydroxy-
CID 9990313
2-Ethoxymethyl-5-hydroxy-gamma-pyrone
CID 10531257
4H-Pyran-4-one, 2-PrOMe-5-hydroxy-
CID 10555631

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-propoxypyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-propoxypyran-4-one (CID 42625752) is 2-(hydroxymethyl)-5-propoxypyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-propoxypyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-propoxypyran-4-one is CCCOc1coc(CO)cc1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-propoxypyran-4-one?
The InChIKey is YBDOGBLJVCCXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h4,6,10H,2-3,5H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-propoxypyran-4-one?
2-(hydroxymethyl)-5-propoxypyran-4-one has a molecular weight of 184.19 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-propoxypyran-4-one is sourced from PubChem (CID 42625752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).