2-ethyl-3-hydroxypyran-4-one;hydrochloride

C7H9ClO3 — CID 172850993

IUPAC2-ethyl-3-hydroxypyran-4-one;hydrochloride
SMILESCCc1occc(=O)c1O.Cl
InChIInChI=1S/C7H8O3.ClH/c1-2-6-7(9)5(8)3-4-10-6;/h3-4,9H,2H2,1H3;1H
InChIKeyYBIFXHMBPPERPA-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.33
Rot. Bonds1

About 2-ethyl-3-hydroxypyran-4-one;hydrochloride

2-ethyl-3-hydroxypyran-4-one;hydrochloride (PubChem CID 172850993) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is 2-ethyl-3-hydroxypyran-4-one;hydrochloride.

Molecular Properties

Compound Name2-ethyl-3-hydroxypyran-4-one;hydrochloride
PubChem CID172850993
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name2-ethyl-3-hydroxypyran-4-one;hydrochloride
SMILESCCc1occc(=O)c1O.Cl
InChIInChI=1S/C7H8O3.ClH/c1-2-6-7(9)5(8)3-4-10-6;/h3-4,9H,2H2,1H3;1H
InChIKeyYBIFXHMBPPERPA-UHFFFAOYSA-N
XLogP1.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxypyran-4-one;hydrochloride?
The IUPAC name of 2-ethyl-3-hydroxypyran-4-one;hydrochloride (CID 172850993) is 2-ethyl-3-hydroxypyran-4-one;hydrochloride.
What is the SMILES notation for 2-ethyl-3-hydroxypyran-4-one;hydrochloride?
The canonical SMILES for 2-ethyl-3-hydroxypyran-4-one;hydrochloride is CCc1occc(=O)c1O.Cl.
What is the InChIKey of 2-ethyl-3-hydroxypyran-4-one;hydrochloride?
The InChIKey is YBIFXHMBPPERPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.ClH/c1-2-6-7(9)5(8)3-4-10-6;/h3-4,9H,2H2,1H3;1H.
What are the key properties of 2-ethyl-3-hydroxypyran-4-one;hydrochloride?
2-ethyl-3-hydroxypyran-4-one;hydrochloride has a molecular weight of 176.60 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxypyran-4-one;hydrochloride is sourced from PubChem (CID 172850993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).