(3R)-3-acetyl-6-methylpyran-2,4-dione

C8H8O4 — CID 667426

IUPAC(3R)-3-acetyl-6-methylpyran-2,4-dione
SMILESCC(=O)[C@@H]1C(=O)C=C(C)OC1=O
InChIInChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3/t7-/m1/s1
InChIKeyPGRHXDWITVMQBC-SSDOTTSWSA-N
MW168.15 g/mol
LogP0.22
Rot. Bonds1

About (3R)-3-acetyl-6-methylpyran-2,4-dione

(3R)-3-acetyl-6-methylpyran-2,4-dione (PubChem CID 667426) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (3R)-3-acetyl-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name(3R)-3-acetyl-6-methylpyran-2,4-dione
PubChem CID667426
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(3R)-3-acetyl-6-methylpyran-2,4-dione
SMILESCC(=O)[C@@H]1C(=O)C=C(C)OC1=O
InChIInChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3/t7-/m1/s1
InChIKeyPGRHXDWITVMQBC-SSDOTTSWSA-N
XLogP0.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.22
H-Bond Donors ≤ 50
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 (3R)-3-acetyl-6-methylpyran-2,4-dione?
The IUPAC name of (3R)-3-acetyl-6-methylpyran-2,4-dione (CID 667426) is (3R)-3-acetyl-6-methylpyran-2,4-dione.
What is the SMILES notation for (3R)-3-acetyl-6-methylpyran-2,4-dione?
The canonical SMILES for (3R)-3-acetyl-6-methylpyran-2,4-dione is CC(=O)[C@@H]1C(=O)C=C(C)OC1=O.
What is the InChIKey of (3R)-3-acetyl-6-methylpyran-2,4-dione?
The InChIKey is PGRHXDWITVMQBC-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3/t7-/m1/s1.
What are the key properties of (3R)-3-acetyl-6-methylpyran-2,4-dione?
(3R)-3-acetyl-6-methylpyran-2,4-dione has a molecular weight of 168.15 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyl-6-methylpyran-2,4-dione is sourced from PubChem (CID 667426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).