3-methyl-2,5-dihydropyran-6-one

C6H8O2 — CID 642766

IUPAC3-methyl-2,5-dihydropyran-6-one
SMILESCC1=CCC(=O)OC1
InChIInChI=1S/C6H8O2/c1-5-2-3-6(7)8-4-5/h2H,3-4H2,1H3
InChIKeyIIYNNYLLNPQODO-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.88
Rot. Bonds

About 3-methyl-2,5-dihydropyran-6-one

3-methyl-2,5-dihydropyran-6-one (PubChem CID 642766) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-methyl-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name3-methyl-2,5-dihydropyran-6-one
PubChem CID642766
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name3-methyl-2,5-dihydropyran-6-one
SMILESCC1=CCC(=O)OC1
InChIInChI=1S/C6H8O2/c1-5-2-3-6(7)8-4-5/h2H,3-4H2,1H3
InChIKeyIIYNNYLLNPQODO-UHFFFAOYSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,5-dihydropyran-6-one?
The IUPAC name of 3-methyl-2,5-dihydropyran-6-one (CID 642766) is 3-methyl-2,5-dihydropyran-6-one.
What is the SMILES notation for 3-methyl-2,5-dihydropyran-6-one?
The canonical SMILES for 3-methyl-2,5-dihydropyran-6-one is CC1=CCC(=O)OC1.
What is the InChIKey of 3-methyl-2,5-dihydropyran-6-one?
The InChIKey is IIYNNYLLNPQODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5-2-3-6(7)8-4-5/h2H,3-4H2,1H3.
What are the key properties of 3-methyl-2,5-dihydropyran-6-one?
3-methyl-2,5-dihydropyran-6-one has a molecular weight of 112.13 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,5-dihydropyran-6-one is sourced from PubChem (CID 642766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).