2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one

C11H16O3 — CID 21286949

IUPAC2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one
SMILESCCC(=O)C1=C(C)C(=O)C(C)C(C)O1
InChIInChI=1S/C11H16O3/c1-5-9(12)11-7(3)10(13)6(2)8(4)14-11/h6,8H,5H2,1-4H3
InChIKeyUDNYCVDWZAFFJR-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds2

About 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one

2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one (PubChem CID 21286949) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one
PubChem CID21286949
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one
SMILESCCC(=O)C1=C(C)C(=O)C(C)C(C)O1
InChIInChI=1S/C11H16O3/c1-5-9(12)11-7(3)10(13)6(2)8(4)14-11/h6,8H,5H2,1-4H3
InChIKeyUDNYCVDWZAFFJR-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one?
The IUPAC name of 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one (CID 21286949) is 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one?
The canonical SMILES for 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one is CCC(=O)C1=C(C)C(=O)C(C)C(C)O1.
What is the InChIKey of 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one?
The InChIKey is UDNYCVDWZAFFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-9(12)11-7(3)10(13)6(2)8(4)14-11/h6,8H,5H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one?
2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one has a molecular weight of 196.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-propanoyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 21286949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).