2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one

C14H20O3 — CID 153333539

IUPAC2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one
SMILESCCC(=O)C(C)c1oc(CC)c(C)c(=O)c1C
InChIInChI=1S/C14H20O3/c1-6-11(15)8(3)14-10(5)13(16)9(4)12(7-2)17-14/h8H,6-7H2,1-5H3
InChIKeyORSGVCIMYUIESK-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.90
Rot. Bonds4

About 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one

2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one (PubChem CID 153333539) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one.

Molecular Properties

Compound Name2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one
PubChem CID153333539
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one
SMILESCCC(=O)C(C)c1oc(CC)c(C)c(=O)c1C
InChIInChI=1S/C14H20O3/c1-6-11(15)8(3)14-10(5)13(16)9(4)12(7-2)17-14/h8H,6-7H2,1-5H3
InChIKeyORSGVCIMYUIESK-UHFFFAOYSA-N
XLogP2.90
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one?
The IUPAC name of 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one (CID 153333539) is 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one.
What is the SMILES notation for 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one?
The canonical SMILES for 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one is CCC(=O)C(C)c1oc(CC)c(C)c(=O)c1C.
What is the InChIKey of 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one?
The InChIKey is ORSGVCIMYUIESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-6-11(15)8(3)14-10(5)13(16)9(4)12(7-2)17-14/h8H,6-7H2,1-5H3.
What are the key properties of 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one?
2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one has a molecular weight of 236.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)pyran-4-one is sourced from PubChem (CID 153333539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).