5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one

C15H30O2 — CID 89370533

IUPAC5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one
SMILESCCC(C)(O)C(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-9-15(8,17)12(16)11(14(5,6)7)10-13(2,3)4/h11,17H,9-10H2,1-8H3
InChIKeyOHLSELMMYXZHFN-UHFFFAOYSA-N
MW242.40 g/mol
LogP3.82
Rot. Bonds4

About 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one

5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one (PubChem CID 89370533) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one.

Molecular Properties

Compound Name5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one
PubChem CID89370533
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one
SMILESCCC(C)(O)C(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-9-15(8,17)12(16)11(14(5,6)7)10-13(2,3)4/h11,17H,9-10H2,1-8H3
InChIKeyOHLSELMMYXZHFN-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one?
The IUPAC name of 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one (CID 89370533) is 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one.
What is the SMILES notation for 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one?
The canonical SMILES for 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one is CCC(C)(O)C(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one?
The InChIKey is OHLSELMMYXZHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-9-15(8,17)12(16)11(14(5,6)7)10-13(2,3)4/h11,17H,9-10H2,1-8H3.
What are the key properties of 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one?
5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one has a molecular weight of 242.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one is sourced from PubChem (CID 89370533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).