5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one

C9H19NO2 — CID 135136590

IUPAC5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one
SMILESCC(C)C(=O)C(C)(O)C(C)(C)N
InChIInChI=1S/C9H19NO2/c1-6(2)7(11)9(5,12)8(3,4)10/h6,12H,10H2,1-5H3
InChIKeyKUNAVGXHSRKPEV-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.70
Rot. Bonds3

About 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one

5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one (PubChem CID 135136590) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one.

Molecular Properties

Compound Name5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one
PubChem CID135136590
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one
SMILESCC(C)C(=O)C(C)(O)C(C)(C)N
InChIInChI=1S/C9H19NO2/c1-6(2)7(11)9(5,12)8(3,4)10/h6,12H,10H2,1-5H3
InChIKeyKUNAVGXHSRKPEV-UHFFFAOYSA-N
XLogP0.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one?
The IUPAC name of 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one (CID 135136590) is 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one.
What is the SMILES notation for 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one?
The canonical SMILES for 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one is CC(C)C(=O)C(C)(O)C(C)(C)N.
What is the InChIKey of 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one?
The InChIKey is KUNAVGXHSRKPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-6(2)7(11)9(5,12)8(3,4)10/h6,12H,10H2,1-5H3.
What are the key properties of 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one?
5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one has a molecular weight of 173.26 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one is sourced from PubChem (CID 135136590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).