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

C7H10O2 — CID 3018685

IUPAC4,4-dimethyl-3H-pyran-2-one
SMILESCC1(C)C=COC(=O)C1
InChIInChI=1S/C7H10O2/c1-7(2)3-4-9-6(8)5-7/h3-4H,5H2,1-2H3
InChIKeyBBJQMPGDRXUFQM-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.47
Rot. Bonds

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

4,4-dimethyl-3H-pyran-2-one (PubChem CID 3018685) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 4,4-dimethyl-3H-pyran-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3H-pyran-2-one
PubChem CID3018685
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name4,4-dimethyl-3H-pyran-2-one
SMILESCC1(C)C=COC(=O)C1
InChIInChI=1S/C7H10O2/c1-7(2)3-4-9-6(8)5-7/h3-4H,5H2,1-2H3
InChIKeyBBJQMPGDRXUFQM-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3H-pyran-2-one?
The IUPAC name of 4,4-dimethyl-3H-pyran-2-one (CID 3018685) is 4,4-dimethyl-3H-pyran-2-one.
What is the SMILES notation for 4,4-dimethyl-3H-pyran-2-one?
The canonical SMILES for 4,4-dimethyl-3H-pyran-2-one is CC1(C)C=COC(=O)C1.
What is the InChIKey of 4,4-dimethyl-3H-pyran-2-one?
The InChIKey is BBJQMPGDRXUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-7(2)3-4-9-6(8)5-7/h3-4H,5H2,1-2H3.
What are the key properties of 4,4-dimethyl-3H-pyran-2-one?
4,4-dimethyl-3H-pyran-2-one has a molecular weight of 126.15 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3H-pyran-2-one is sourced from PubChem (CID 3018685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).