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

C8H12O2 — CID 101009598

IUPAC3-ethyl-2-methyl-2,5-dihydropyran-6-one
SMILESCCC1=CCC(=O)OC1C
InChIInChI=1S/C8H12O2/c1-3-7-4-5-8(9)10-6(7)2/h4,6H,3,5H2,1-2H3
InChIKeyJOVIEWQESQHCAE-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.66
Rot. Bonds1

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

3-ethyl-2-methyl-2,5-dihydropyran-6-one (PubChem CID 101009598) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-ethyl-2-methyl-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name3-ethyl-2-methyl-2,5-dihydropyran-6-one
PubChem CID101009598
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-ethyl-2-methyl-2,5-dihydropyran-6-one
SMILESCCC1=CCC(=O)OC1C
InChIInChI=1S/C8H12O2/c1-3-7-4-5-8(9)10-6(7)2/h4,6H,3,5H2,1-2H3
InChIKeyJOVIEWQESQHCAE-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.66
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-ethyl-2-methyl-2,5-dihydropyran-6-one?
The IUPAC name of 3-ethyl-2-methyl-2,5-dihydropyran-6-one (CID 101009598) is 3-ethyl-2-methyl-2,5-dihydropyran-6-one.
What is the SMILES notation for 3-ethyl-2-methyl-2,5-dihydropyran-6-one?
The canonical SMILES for 3-ethyl-2-methyl-2,5-dihydropyran-6-one is CCC1=CCC(=O)OC1C.
What is the InChIKey of 3-ethyl-2-methyl-2,5-dihydropyran-6-one?
The InChIKey is JOVIEWQESQHCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-7-4-5-8(9)10-6(7)2/h4,6H,3,5H2,1-2H3.
What are the key properties of 3-ethyl-2-methyl-2,5-dihydropyran-6-one?
3-ethyl-2-methyl-2,5-dihydropyran-6-one has a molecular weight of 140.18 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-2,5-dihydropyran-6-one is sourced from PubChem (CID 101009598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).