3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one

C8H8O4 — CID 75124237

IUPAC3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one
SMILESC=C1C=C(O)C(C(C)=O)C(=O)O1
InChIInChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7,10H,1H2,2H3
InChIKeyWLZCKBVQLDVXMU-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.70
Rot. Bonds1

About 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one

3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one (PubChem CID 75124237) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one
PubChem CID75124237
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one
SMILESC=C1C=C(O)C(C(C)=O)C(=O)O1
InChIInChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7,10H,1H2,2H3
InChIKeyWLZCKBVQLDVXMU-UHFFFAOYSA-N
XLogP0.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.70
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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Related Compounds

Methyl 2,4-dimethoxysalicylate
CID 129855896
Bis(3-acetyl-6-methyl-2H-pyran-2,4(3H)-dionato-O3,O4)zinc
CID 75124236
bis(3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one);zinc
CID 91981179
dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate
CID 11064968
Methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate
CID 12835111
6-Acetyloxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 17786478
4-Methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 44308127
2-(4-Methyl-6-oxopyran-2-yl)propanoic acid
CID 53845396
dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate
CID 54008459
4-Cyclohexa-1,3-dien-1-yloxy-2-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 59345361
6-Methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid
CID 66964325
Methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate
CID 67055495

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one (CID 75124237) is 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one is C=C1C=C(O)C(C(C)=O)C(=O)O1.
What is the InChIKey of 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one?
The InChIKey is WLZCKBVQLDVXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7,10H,1H2,2H3.
What are the key properties of 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one?
3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one has a molecular weight of 168.15 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one is sourced from PubChem (CID 75124237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).