5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one

C9H12O4 — CID 54709915

IUPAC5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
SMILESCC(=O)C1=C(O)CC(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-5(10)7-6(11)4-9(2,3)13-8(7)12/h11H,4H2,1-3H3
InChIKeyJGPMERPKQDNTPG-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.11
Rot. Bonds1

About 5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one

5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one (PubChem CID 54709915) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
PubChem CID54709915
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
SMILESCC(=O)C1=C(O)CC(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-5(10)7-6(11)4-9(2,3)13-8(7)12/h11H,4H2,1-3H3
InChIKeyJGPMERPKQDNTPG-UHFFFAOYSA-N
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.11
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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Related Compounds

5-Acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid
CID 54726227
3-Acetyl-4-hydroxy-6-methyl-5,6-dihydro-pyran-2-one
CID 54689138
ethyl (6R)-4-hydroxy-6-methyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
CID 176313387
3-Acetyl-4,6,6-trimethyl-5,6-dihydro-2H-pyran-2-one
CID 12956280
5-Acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate
CID 25181279
2,2,4-Trimethyl-5-oxo-2,5-dihydro-3-furancarboxylic acid
CID 593247
3-Acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one
CID 54703179
3,5-Diacetyl-4-hydroxy-6-methylpyran-2-one
CID 54703193
4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione
CID 54704478
4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one
CID 54711614
5-(1-Hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54712104
3-Propionyl-4-hydroxy-5-carboxy-6-ethyl-2-pyrone
CID 54721418

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
The IUPAC name of 5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one (CID 54709915) is 5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one.
What is the SMILES notation for 5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
The canonical SMILES for 5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one is CC(=O)C1=C(O)CC(C)(C)OC1=O.
What is the InChIKey of 5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
The InChIKey is JGPMERPKQDNTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(10)7-6(11)4-9(2,3)13-8(7)12/h11H,4H2,1-3H3.
What are the key properties of 5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
5-acetyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one has a molecular weight of 184.19 g/mol, XLogP of 1.11, 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-2,2-dimethyl-3H-pyran-6-one is sourced from PubChem (CID 54709915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).