5-(1-Methylethyl)-2,8-nonanediol

Details

• Internal ID: e4ab2b9e-72cb-4602-9c97-5cdd8605d568
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 5-propan-2-ylnonane-2,8-diol
• SMILES (Canonical): CC(C)C(CCC(C)O)CCC(C)O
• SMILES (Isomeric): CC(C)C(CCC(C)O)CCC(C)O
• InChI: InChI=1S/C12H26O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h9-14H,5-8H2,1-4H3
• InChI Key: UBXHRGCEAFKBFZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₆O₂
• Molecular Weight: 202.33 g/mol
• Exact Mass: 202.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70

Synonyms

• 5-(1-Methylethyl)-2,8-nonanediol
• UNII-ZY49NZT2MD
• 2,8-Nonanediol, 5-(1-methylethyl)-
• 55023-56-8
• SCHEMBL11802878

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	92.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 21498028
• LOTUS: LTS0036932
• wikiData: Q105269718