3,3-dimethyl-2H-pyran-4-one

C7H10O2 — CID 23533541

IUPAC3,3-dimethyl-2H-pyran-4-one
SMILESCC1(C)COC=CC1=O
InChIInChI=1S/C7H10O2/c1-7(2)5-9-4-3-6(7)8/h3-4H,5H2,1-2H3
InChIKeyBGGDKAQMCPVWJR-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.13
Rot. Bonds

About 3,3-dimethyl-2H-pyran-4-one

3,3-dimethyl-2H-pyran-4-one (PubChem CID 23533541) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3,3-dimethyl-2H-pyran-4-one.

Molecular Properties

Compound Name3,3-dimethyl-2H-pyran-4-one
PubChem CID23533541
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3,3-dimethyl-2H-pyran-4-one
SMILESCC1(C)COC=CC1=O
InChIInChI=1S/C7H10O2/c1-7(2)5-9-4-3-6(7)8/h3-4H,5H2,1-2H3
InChIKeyBGGDKAQMCPVWJR-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-2H-pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2H-pyran-4-one?
The IUPAC name of 3,3-dimethyl-2H-pyran-4-one (CID 23533541) is 3,3-dimethyl-2H-pyran-4-one.
What is the SMILES notation for 3,3-dimethyl-2H-pyran-4-one?
The canonical SMILES for 3,3-dimethyl-2H-pyran-4-one is CC1(C)COC=CC1=O.
What is the InChIKey of 3,3-dimethyl-2H-pyran-4-one?
The InChIKey is BGGDKAQMCPVWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-7(2)5-9-4-3-6(7)8/h3-4H,5H2,1-2H3.
What are the key properties of 3,3-dimethyl-2H-pyran-4-one?
3,3-dimethyl-2H-pyran-4-one has a molecular weight of 126.15 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2H-pyran-4-one is sourced from PubChem (CID 23533541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).