5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one

C8H10O4 — CID 54689138

IUPAC5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
SMILESCC(=O)C1=C(O)CC(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h4,10H,3H2,1-2H3
InChIKeyUXDFXEYZSDAXPT-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.72
Rot. Bonds1

About 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one

5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one (PubChem CID 54689138) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
PubChem CID54689138
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
SMILESCC(=O)C1=C(O)CC(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h4,10H,3H2,1-2H3
InChIKeyUXDFXEYZSDAXPT-UHFFFAOYSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one (CID 54689138) is 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one is CC(=O)C1=C(O)CC(C)OC1=O.
What is the InChIKey of 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The InChIKey is UXDFXEYZSDAXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h4,10H,3H2,1-2H3.
What are the key properties of 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one has a molecular weight of 170.16 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 54689138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).