2-ethyl-3-(1-hydroxyethyl)pyran-4-one

C9H12O3 — CID 126660659

IUPAC2-ethyl-3-(1-hydroxyethyl)pyran-4-one
SMILESCCc1occc(=O)c1C(C)O
InChIInChI=1S/C9H12O3/c1-3-8-9(6(2)10)7(11)4-5-12-8/h4-6,10H,3H2,1-2H3
InChIKeyXMCLPXIYTVURTR-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.26
Rot. Bonds2

About 2-ethyl-3-(1-hydroxyethyl)pyran-4-one

2-ethyl-3-(1-hydroxyethyl)pyran-4-one (PubChem CID 126660659) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-ethyl-3-(1-hydroxyethyl)pyran-4-one.

Molecular Properties

Compound Name2-ethyl-3-(1-hydroxyethyl)pyran-4-one
PubChem CID126660659
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-ethyl-3-(1-hydroxyethyl)pyran-4-one
SMILESCCc1occc(=O)c1C(C)O
InChIInChI=1S/C9H12O3/c1-3-8-9(6(2)10)7(11)4-5-12-8/h4-6,10H,3H2,1-2H3
InChIKeyXMCLPXIYTVURTR-UHFFFAOYSA-N
XLogP1.26
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(1-hydroxyethyl)pyran-4-one?
The IUPAC name of 2-ethyl-3-(1-hydroxyethyl)pyran-4-one (CID 126660659) is 2-ethyl-3-(1-hydroxyethyl)pyran-4-one.
What is the SMILES notation for 2-ethyl-3-(1-hydroxyethyl)pyran-4-one?
The canonical SMILES for 2-ethyl-3-(1-hydroxyethyl)pyran-4-one is CCc1occc(=O)c1C(C)O.
What is the InChIKey of 2-ethyl-3-(1-hydroxyethyl)pyran-4-one?
The InChIKey is XMCLPXIYTVURTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-8-9(6(2)10)7(11)4-5-12-8/h4-6,10H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-(1-hydroxyethyl)pyran-4-one?
2-ethyl-3-(1-hydroxyethyl)pyran-4-one has a molecular weight of 168.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(1-hydroxyethyl)pyran-4-one is sourced from PubChem (CID 126660659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).