5-(1-Methylethyl)-8-hydroxynonan-2-one

Details

• Internal ID: 27c60e2b-a2d0-40ce-bedc-fd8188c61a1a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 8-hydroxy-5-propan-2-ylnonan-2-one
• SMILES (Canonical): CC(C)C(CCC(C)O)CCC(=O)C
• SMILES (Isomeric): CC(C)C(CCC(C)O)CCC(=O)C
• InChI: InChI=1S/C12H24O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h9-10,12-13H,5-8H2,1-4H3
• InChI Key: UYOFZKPSCHXDGY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30

Synonyms

• UYOFZKPSCHXDGY-UHFFFAOYSA-N
• 8-Hydroxy-5-isopropyl-2-nonanone #
• 5-(1-Methylethyl)-8-hydroxynonan-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.35%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.47%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.98%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.57%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.15%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.23%	97.25%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 537619
• LOTUS: LTS0236068
• wikiData: Q105281746