6,6-dimethylpyran-3-one

C7H10O2 — CID 12739723

IUPAC6,6-dimethylpyran-3-one
SMILESCC1(C)C=CC(=O)CO1
InChIInChI=1S/C7H10O2/c1-7(2)4-3-6(8)5-9-7/h3-4H,5H2,1-2H3
InChIKeyYIRURGMDFZHHAI-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.92
Rot. Bonds

About 6,6-dimethylpyran-3-one

6,6-dimethylpyran-3-one (PubChem CID 12739723) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 6,6-dimethylpyran-3-one.

Molecular Properties

Compound Name6,6-dimethylpyran-3-one
PubChem CID12739723
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name6,6-dimethylpyran-3-one
SMILESCC1(C)C=CC(=O)CO1
InChIInChI=1S/C7H10O2/c1-7(2)4-3-6(8)5-9-7/h3-4H,5H2,1-2H3
InChIKeyYIRURGMDFZHHAI-UHFFFAOYSA-N
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylpyran-3-one?
The IUPAC name of 6,6-dimethylpyran-3-one (CID 12739723) is 6,6-dimethylpyran-3-one.
What is the SMILES notation for 6,6-dimethylpyran-3-one?
The canonical SMILES for 6,6-dimethylpyran-3-one is CC1(C)C=CC(=O)CO1.
What is the InChIKey of 6,6-dimethylpyran-3-one?
The InChIKey is YIRURGMDFZHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-7(2)4-3-6(8)5-9-7/h3-4H,5H2,1-2H3.
What are the key properties of 6,6-dimethylpyran-3-one?
6,6-dimethylpyran-3-one has a molecular weight of 126.15 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylpyran-3-one is sourced from PubChem (CID 12739723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).