6-ethyl-4-hydroxy-3-propanoylpyran-2-one

C10H12O4 — CID 54687836

IUPAC6-ethyl-4-hydroxy-3-propanoylpyran-2-one
SMILESCCC(=O)c1c(O)cc(CC)oc1=O
InChIInChI=1S/C10H12O4/c1-3-6-5-8(12)9(7(11)4-2)10(13)14-6/h5,12H,3-4H2,1-2H3
InChIKeyXKVHKIVWBXVKJH-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.50
Rot. Bonds3

About 6-ethyl-4-hydroxy-3-propanoylpyran-2-one

6-ethyl-4-hydroxy-3-propanoylpyran-2-one (PubChem CID 54687836) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 6-ethyl-4-hydroxy-3-propanoylpyran-2-one.

Molecular Properties

Compound Name6-ethyl-4-hydroxy-3-propanoylpyran-2-one
PubChem CID54687836
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name6-ethyl-4-hydroxy-3-propanoylpyran-2-one
SMILESCCC(=O)c1c(O)cc(CC)oc1=O
InChIInChI=1S/C10H12O4/c1-3-6-5-8(12)9(7(11)4-2)10(13)14-6/h5,12H,3-4H2,1-2H3
InChIKeyXKVHKIVWBXVKJH-UHFFFAOYSA-N
XLogP1.50
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-hydroxy-3-propanoylpyran-2-one?
The IUPAC name of 6-ethyl-4-hydroxy-3-propanoylpyran-2-one (CID 54687836) is 6-ethyl-4-hydroxy-3-propanoylpyran-2-one.
What is the SMILES notation for 6-ethyl-4-hydroxy-3-propanoylpyran-2-one?
The canonical SMILES for 6-ethyl-4-hydroxy-3-propanoylpyran-2-one is CCC(=O)c1c(O)cc(CC)oc1=O.
What is the InChIKey of 6-ethyl-4-hydroxy-3-propanoylpyran-2-one?
The InChIKey is XKVHKIVWBXVKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-6-5-8(12)9(7(11)4-2)10(13)14-6/h5,12H,3-4H2,1-2H3.
What are the key properties of 6-ethyl-4-hydroxy-3-propanoylpyran-2-one?
6-ethyl-4-hydroxy-3-propanoylpyran-2-one has a molecular weight of 196.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-hydroxy-3-propanoylpyran-2-one is sourced from PubChem (CID 54687836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).