2-acetyl-2,4,5-trimethyl-3H-pyran-6-one

C10H14O3 — CID 145005104

IUPAC2-acetyl-2,4,5-trimethyl-3H-pyran-6-one
SMILESCC(=O)C1(C)CC(C)=C(C)C(=O)O1
InChIInChI=1S/C10H14O3/c1-6-5-10(4,8(3)11)13-9(12)7(6)2/h5H2,1-4H3
InChIKeyIXDCVBISDBUUHJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds1

About 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one

2-acetyl-2,4,5-trimethyl-3H-pyran-6-one (PubChem CID 145005104) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-acetyl-2,4,5-trimethyl-3H-pyran-6-one
PubChem CID145005104
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-acetyl-2,4,5-trimethyl-3H-pyran-6-one
SMILESCC(=O)C1(C)CC(C)=C(C)C(=O)O1
InChIInChI=1S/C10H14O3/c1-6-5-10(4,8(3)11)13-9(12)7(6)2/h5H2,1-4H3
InChIKeyIXDCVBISDBUUHJ-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
(1,2,3,4,5-Pentamethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 134982166
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
4-Methoxy-2,3,4-trimethylcyclobut-2-en-1-one
CID 10419265
(1,2,3,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 121015968
2,2,4,5-tetramethyl-3H-pyran-6-one
CID 13147256
5-Acetyl-5-(2-methylprop-2-enyl)furan-2-one
CID 89028606
methyl 2,4,5-trimethyl-6-oxo-3H-pyran-2-carboxylate
CID 134592435
2-ethyl-2,4,5-trimethyl-3H-pyran-6-one
CID 134592731
5-ethyl-2,2,4-trimethyl-3H-pyran-6-one
CID 134592734
6,6-Diethyl-3,4-dimethylpyran-2,5-dione
CID 139821659
(1-Ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
CID 14643762

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one?
The IUPAC name of 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one (CID 145005104) is 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one.
What is the SMILES notation for 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one?
The canonical SMILES for 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one is CC(=O)C1(C)CC(C)=C(C)C(=O)O1.
What is the InChIKey of 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one?
The InChIKey is IXDCVBISDBUUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-5-10(4,8(3)11)13-9(12)7(6)2/h5H2,1-4H3.
What are the key properties of 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one?
2-acetyl-2,4,5-trimethyl-3H-pyran-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2,4,5-trimethyl-3H-pyran-6-one is sourced from PubChem (CID 145005104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).