(3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione

C10H14O4 — CID 169491839

IUPAC(3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione
SMILESCC[C@]1(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/t10-/m0/s1
InChIKeyUAYUMULUPIPOQU-JTQLQIEISA-N
MW198.22 g/mol
LogP0.79
Rot. Bonds2

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

(3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione (PubChem CID 169491839) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione.

Molecular Properties

Compound Name(3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione
PubChem CID169491839
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione
SMILESCC[C@]1(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/t10-/m0/s1
InChIKeyUAYUMULUPIPOQU-JTQLQIEISA-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'}

Analyze (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione?
The IUPAC name of (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione (CID 169491839) is (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione.
What is the SMILES notation for (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione?
The canonical SMILES for (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione is CC[C@]1(O)C(=O)C=C(C(C)C)OC1=O.
What is the InChIKey of (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione?
The InChIKey is UAYUMULUPIPOQU-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione?
(3S)-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 (3S)-3-ethyl-3-hydroxy-6-propan-2-ylpyran-2,4-dione is sourced from PubChem (CID 169491839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).