2-Benzylideneoctanal

Details

• Internal ID: b6f606c9-0757-4b59-a7af-e8efaa601727
• Taxonomy: Phenylpropanoids and polyketides > Cinnamaldehydes
• IUPAC Name: (2Z)-2-benzylideneoctanal
• SMILES (Canonical): CCCCCCC(=CC1=CC=CC=C1)C=O
• SMILES (Isomeric): CCCCCC/C(=C/C1=CC=CC=C1)/C=O
• InChI: InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12-
• InChI Key: GUUHFMWKWLOQMM-QINSGFPZSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.151415257 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.80

Synonyms

• alpha-Hexylcinnamaldehyde
• 101-86-0
• Hexyl cinnamic aldehyde
• UNII-H2WS93I0OP
• (2Z)-2-benzylideneoctanal
• Octanal, 2-(phenylmethylene)-
• H2WS93I0OP
• 2-Hexylcinnamaldehyde
• NSC 406799
• FEMA No. 2569
• Hexyl cinnamic aldehyde (VAN)
• 2-Hexyl-3-phenyl-2-propenal
• alpha-Hexylcinnamaldehyde, (2Z)-
• CINNAMALDEHYDE, alpha-HEXYL-
• 2-(Phenylmethylene)octanal
• EINECS 202-983-3
• UNII-7X6O37OK2I
• 2-Hexyl-3-phenylacrylaldehyde
• AI3-05096
• 364364-06-7
• Cinnamaldehyde, .alpha.-hexyl-
• alpha-Hexylcinnamyl aldehyde
• alpha-Hexyl-beta-phenylacrolein
• alpha-n-Hexyl-beta-phenylacrolein
• .alpha.-Hexylcinnamaldehyde
• alpha-hexylkanelaldehyd
• n-Hexyl cinnamaldehyde
• a - hexylcinnamaldehyde
• 2-Hexyl-3-phenyl-propenal
• .alpha.-Hexylcinnamic aldehyde
• .alpha.-n-Hexyl-.beta.-phenylacrolein
• a-hexylcinnamaldehyde
• alpha-Hexylbenzenepropenal
• .alpha.-Hexylcinnamyl aldehyde
• (2Z)-alpha-hexylcinnamaldehyde
• 7X6O37OK2I
• GUUHFMWKWLOQMM-QINSGFPZSA-N
• (Z)-2-Hexyl-3-phenylacrylaldehyde
• AKOS008968653
• CS-T-26245
• LS-2811
• Octanal, 2-(phenylmethylene)-, (2Z)-
• .ALPHA.-HEXYLCINNAMALDEHYDE, (2Z)-
• H0685
• E75752
• A800475
• Q27279571

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	96.96%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.96%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.61%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.80%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.49%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.73%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.21%	94.73%
CHEMBL240	Q12809	HERG	91.01%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.56%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.11%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	89.69%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	86.96%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.86%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.39%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.56%	93.56%

Plants that contains it

• Bupleurum chinense
• Bupleurum falcatum
• Bupleurum scorzonerifolium

Cross-Links

• PubChem: 1715135
• NPASS: NPC116295