2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one

C12H16O3 — CID 164760975

IUPAC2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one
SMILESCCC(=O)C(C)c1cc(=O)cc(CC)o1
InChIInChI=1S/C12H16O3/c1-4-10-6-9(13)7-12(15-10)8(3)11(14)5-2/h6-8H,4-5H2,1-3H3
InChIKeyHIQMOHBCMWPDHF-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.28
Rot. Bonds4

About 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one

2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one (PubChem CID 164760975) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one.

Molecular Properties

Compound Name2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one
PubChem CID164760975
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one
SMILESCCC(=O)C(C)c1cc(=O)cc(CC)o1
InChIInChI=1S/C12H16O3/c1-4-10-6-9(13)7-12(15-10)8(3)11(14)5-2/h6-8H,4-5H2,1-3H3
InChIKeyHIQMOHBCMWPDHF-UHFFFAOYSA-N
XLogP2.28
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one?
The IUPAC name of 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one (CID 164760975) is 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one.
What is the SMILES notation for 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one?
The canonical SMILES for 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one is CCC(=O)C(C)c1cc(=O)cc(CC)o1.
What is the InChIKey of 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one?
The InChIKey is HIQMOHBCMWPDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-10-6-9(13)7-12(15-10)8(3)11(14)5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one?
2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one has a molecular weight of 208.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(3-oxopentan-2-yl)pyran-4-one is sourced from PubChem (CID 164760975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).