6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one

C17H28O3 — CID 170988542

IUPAC6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one
SMILESCCC(C)CC(C)CC(C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C17H28O3/c1-7-11(2)8-12(3)9-13(4)15-10-16(19-6)14(5)17(18)20-15/h10-13H,7-9H2,1-6H3
InChIKeyCXOHMCOCGCMAJQ-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.52
Rot. Bonds7

About 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one

6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one (PubChem CID 170988542) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one
PubChem CID170988542
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one
SMILESCCC(C)CC(C)CC(C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C17H28O3/c1-7-11(2)8-12(3)9-13(4)15-10-16(19-6)14(5)17(18)20-15/h10-13H,7-9H2,1-6H3
InChIKeyCXOHMCOCGCMAJQ-UHFFFAOYSA-N
XLogP4.52
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one (CID 170988542) is 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one is CCC(C)CC(C)CC(C)c1cc(OC)c(C)c(=O)o1.
What is the InChIKey of 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one?
The InChIKey is CXOHMCOCGCMAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-7-11(2)8-12(3)9-13(4)15-10-16(19-6)14(5)17(18)20-15/h10-13H,7-9H2,1-6H3.
What are the key properties of 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one?
6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one has a molecular weight of 280.41 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 170988542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).