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

C10H14O3 — CID 12956280

IUPAC5-acetyl-2,2,4-trimethyl-3H-pyran-6-one
SMILESCC(=O)C1=C(C)CC(C)(C)OC1=O
InChIInChI=1S/C10H14O3/c1-6-5-10(3,4)13-9(12)8(6)7(2)11/h5H2,1-4H3
InChIKeyXBTTXMHGQWNULJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds1

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

5-acetyl-2,2,4-trimethyl-3H-pyran-6-one (PubChem CID 12956280) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-acetyl-2,2,4-trimethyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-acetyl-2,2,4-trimethyl-3H-pyran-6-one
PubChem CID12956280
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5-acetyl-2,2,4-trimethyl-3H-pyran-6-one
SMILESCC(=O)C1=C(C)CC(C)(C)OC1=O
InChIInChI=1S/C10H14O3/c1-6-5-10(3,4)13-9(12)8(6)7(2)11/h5H2,1-4H3
InChIKeyXBTTXMHGQWNULJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 86121742
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CID 134592731
CID 134592731
CID 134592734
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CID 135141255
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CID 140224338
CID 140224338
CID 140224385
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CID 140224434
CID 140224434

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,2,4-trimethyl-3H-pyran-6-one?
The IUPAC name of 5-acetyl-2,2,4-trimethyl-3H-pyran-6-one (CID 12956280) is 5-acetyl-2,2,4-trimethyl-3H-pyran-6-one.
What is the SMILES notation for 5-acetyl-2,2,4-trimethyl-3H-pyran-6-one?
The canonical SMILES for 5-acetyl-2,2,4-trimethyl-3H-pyran-6-one is CC(=O)C1=C(C)CC(C)(C)OC1=O.
What is the InChIKey of 5-acetyl-2,2,4-trimethyl-3H-pyran-6-one?
The InChIKey is XBTTXMHGQWNULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-5-10(3,4)13-9(12)8(6)7(2)11/h5H2,1-4H3.
What are the key properties of 5-acetyl-2,2,4-trimethyl-3H-pyran-6-one?
5-acetyl-2,2,4-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 5-acetyl-2,2,4-trimethyl-3H-pyran-6-one is sourced from PubChem (CID 12956280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).