3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione

C10H14O4 — CID 139590558

IUPAC3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione
SMILESCCC1(O)C(=O)C=C(C(C)C)OC1=O
InChIInChI=1S/C10H14O4/c1-4-10(13)8(11)5-7(6(2)3)14-9(10)12/h5-6,13H,4H2,1-3H3
InChIKeyUAYUMULUPIPOQU-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.79
Rot. Bonds2

About 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione

3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione (PubChem CID 139590558) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione
PubChem CID139590558
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione
SMILESCCC1(O)C(=O)C=C(C(C)C)OC1=O
InChIInChI=1S/C10H14O4/c1-4-10(13)8(11)5-7(6(2)3)14-9(10)12/h5-6,13H,4H2,1-3H3
InChIKeyUAYUMULUPIPOQU-UHFFFAOYSA-N
XLogP0.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione?
The IUPAC name of 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione (CID 139590558) is 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione.
What is the SMILES notation for 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione?
The canonical SMILES for 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione is CCC1(O)C(=O)C=C(C(C)C)OC1=O.
What is the InChIKey of 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione?
The InChIKey is UAYUMULUPIPOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-10(13)8(11)5-7(6(2)3)14-9(10)12/h5-6,13H,4H2,1-3H3.
What are the key properties of 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione?
3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione has a molecular weight of 198.22 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione is sourced from PubChem (CID 139590558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).