5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one

C9H12O3 — CID 71436491

IUPAC5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESCC(=O)C1=C(C)CC(C)OC1=O
InChIInChI=1S/C9H12O3/c1-5-4-6(2)12-9(11)8(5)7(3)10/h6H,4H2,1-3H3
InChIKeyJFBDEERDGWXTGO-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds1

About 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one

5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one (PubChem CID 71436491) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one
PubChem CID71436491
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESCC(=O)C1=C(C)CC(C)OC1=O
InChIInChI=1S/C9H12O3/c1-5-4-6(2)12-9(11)8(5)7(3)10/h6H,4H2,1-3H3
InChIKeyJFBDEERDGWXTGO-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one (CID 71436491) is 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one is CC(=O)C1=C(C)CC(C)OC1=O.
What is the InChIKey of 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is JFBDEERDGWXTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-4-6(2)12-9(11)8(5)7(3)10/h6H,4H2,1-3H3.
What are the key properties of 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one?
5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 168.19 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 71436491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).