4,6-dimethylpyran-2-one

C7H8O2 — CID 12662

IUPAC4,6-dimethylpyran-2-one
SMILESCc1cc(C)oc(=O)c1
InChIInChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
InChIKeyIXYLIUKQQQXXON-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.26
Rot. Bonds

About 4,6-dimethylpyran-2-one

4,6-dimethylpyran-2-one (PubChem CID 12662) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 4,6-dimethylpyran-2-one.

Molecular Properties

Compound Name4,6-dimethylpyran-2-one
PubChem CID12662
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name4,6-dimethylpyran-2-one
SMILESCc1cc(C)oc(=O)c1
InChIInChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
InChIKeyIXYLIUKQQQXXON-UHFFFAOYSA-N
XLogP1.26
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)-
CID 162589
2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
Nectriapyrone
CID 5358550
Fumigermin
CID 54717357
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
6-Propyl-2h-pyran-2-one
CID 6610108
6-Acetyl-3-methylpyran-2-one
CID 10080571
2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
CID 11309896

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylpyran-2-one?
The IUPAC name of 4,6-dimethylpyran-2-one (CID 12662) is 4,6-dimethylpyran-2-one.
What is the SMILES notation for 4,6-dimethylpyran-2-one?
The canonical SMILES for 4,6-dimethylpyran-2-one is Cc1cc(C)oc(=O)c1.
What is the InChIKey of 4,6-dimethylpyran-2-one?
The InChIKey is IXYLIUKQQQXXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3.
What are the key properties of 4,6-dimethylpyran-2-one?
4,6-dimethylpyran-2-one has a molecular weight of 124.14 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylpyran-2-one is sourced from PubChem (CID 12662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).