4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one

C18H36O2 — CID 89233746

IUPAC4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one
SMILESCCOC(C)(C)C(=O)C(C)(CC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-11-16(6,7)13-18(10,15(3,4)5)14(19)17(8,9)20-12-2/h11-13H2,1-10H3
InChIKeyDCIBGAFQWZBFFK-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.25
Rot. Bonds7

About 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one

4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one (PubChem CID 89233746) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one.

Molecular Properties

Compound Name4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one
PubChem CID89233746
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one
SMILESCCOC(C)(C)C(=O)C(C)(CC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-11-16(6,7)13-18(10,15(3,4)5)14(19)17(8,9)20-12-2/h11-13H2,1-10H3
InChIKeyDCIBGAFQWZBFFK-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one?
The IUPAC name of 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one (CID 89233746) is 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one.
What is the SMILES notation for 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one?
The canonical SMILES for 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one is CCOC(C)(C)C(=O)C(C)(CC(C)(C)CC)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one?
The InChIKey is DCIBGAFQWZBFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-11-16(6,7)13-18(10,15(3,4)5)14(19)17(8,9)20-12-2/h11-13H2,1-10H3.
What are the key properties of 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one?
4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one has a molecular weight of 284.48 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one is sourced from PubChem (CID 89233746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).