3-hydroxy-3,6-dimethyloctan-4-one

C10H20O2 — CID 103446752

IUPAC3-hydroxy-3,6-dimethyloctan-4-one
SMILESCCC(C)CC(=O)C(C)(O)CC
InChIInChI=1S/C10H20O2/c1-5-8(3)7-9(11)10(4,12)6-2/h8,12H,5-7H2,1-4H3
InChIKeyIIWLFPRCTBGSDV-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.15
Rot. Bonds5

About 3-hydroxy-3,6-dimethyloctan-4-one

3-hydroxy-3,6-dimethyloctan-4-one (PubChem CID 103446752) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-hydroxy-3,6-dimethyloctan-4-one.

Molecular Properties

Compound Name3-hydroxy-3,6-dimethyloctan-4-one
PubChem CID103446752
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-hydroxy-3,6-dimethyloctan-4-one
SMILESCCC(C)CC(=O)C(C)(O)CC
InChIInChI=1S/C10H20O2/c1-5-8(3)7-9(11)10(4,12)6-2/h8,12H,5-7H2,1-4H3
InChIKeyIIWLFPRCTBGSDV-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,6-dimethyloctan-4-one?
The IUPAC name of 3-hydroxy-3,6-dimethyloctan-4-one (CID 103446752) is 3-hydroxy-3,6-dimethyloctan-4-one.
What is the SMILES notation for 3-hydroxy-3,6-dimethyloctan-4-one?
The canonical SMILES for 3-hydroxy-3,6-dimethyloctan-4-one is CCC(C)CC(=O)C(C)(O)CC.
What is the InChIKey of 3-hydroxy-3,6-dimethyloctan-4-one?
The InChIKey is IIWLFPRCTBGSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-8(3)7-9(11)10(4,12)6-2/h8,12H,5-7H2,1-4H3.
What are the key properties of 3-hydroxy-3,6-dimethyloctan-4-one?
3-hydroxy-3,6-dimethyloctan-4-one has a molecular weight of 172.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,6-dimethyloctan-4-one is sourced from PubChem (CID 103446752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).