2-Isopropyl-5-methyl-2-hexenal

Details

• Internal ID: 852187e9-0986-490c-91cf-2444ac15f681
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: 5-methyl-2-propan-2-ylhex-2-enal
• SMILES (Canonical): CC(C)CC=C(C=O)C(C)C
• SMILES (Isomeric): CC(C)CC=C(C=O)C(C)C
• InChI: InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3
• InChI Key: IOLQAHFPDADCHJ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.90

Synonyms

• 2-Isopropyl-5-methyl-2-hexenal
• 5-Methyl-2-isopropyl-2-hexenal
• 2-Hexenal, 5-methyl-2-(1-methylethyl)-
• 5-methyl-2-propan-2-ylhex-2-enal
• 2-Isopropyl-5-methylhex-2-enal
• (E)-2-isopropyl-5-methylhex-2-enal
• DTXSID5067891
• IOLQAHFPDADCHJ-UHFFFAOYSA-N
• AKOS025243261
• SB85375
• 2-(1-Methylethyl)-5-methylhex-2-enal
• FT-0612709
• 2-Isopropyl-5-Methyl-2-Hexenal, Cis + Trans
• 2-Isopropyl-5-methyl-2-hexenal, >=95%, stabilized, FG

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	90.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.37%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.80%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	84.58%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.76%	89.34%

Plants that contains it

• Theobroma cacao

Cross-Links

• PubChem: 37066
• LOTUS: LTS0124848
• wikiData: Q72486065