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

C14H22O3 — CID 13116581

IUPAC2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one
SMILESCCC(=O)C(C)C1=C(C)C(=O)C(C)C(CC)O1
InChIInChI=1S/C14H22O3/c1-6-11(15)8(3)14-10(5)13(16)9(4)12(7-2)17-14/h8-9,12H,6-7H2,1-5H3
InChIKeyGOXHJNFKZUOQCT-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds4

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

2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one (PubChem CID 13116581) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one
PubChem CID13116581
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one
SMILESCCC(=O)C(C)C1=C(C)C(=O)C(C)C(CC)O1
InChIInChI=1S/C14H22O3/c1-6-11(15)8(3)14-10(5)13(16)9(4)12(7-2)17-14/h8-9,12H,6-7H2,1-5H3
InChIKeyGOXHJNFKZUOQCT-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
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)-2,3-dihydropyran-4-one?
The IUPAC name of 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one (CID 13116581) is 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one?
The canonical SMILES for 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one is CCC(=O)C(C)C1=C(C)C(=O)C(C)C(CC)O1.
What is the InChIKey of 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one?
The InChIKey is GOXHJNFKZUOQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-11(15)8(3)14-10(5)13(16)9(4)12(7-2)17-14/h8-9,12H,6-7H2,1-5H3.
What are the key properties of 2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one?
2-ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one has a molecular weight of 238.33 g/mol, XLogP of 2.89, 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)-2,3-dihydropyran-4-one is sourced from PubChem (CID 13116581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).