(E)-hex-2-enal

ID: ALA2228570

Chembl Id: CHEMBL2228570

Cas Number: 6728-26-3

PubChem CID: 5281168

Product Number: H107633

Max Phase: Preclinical

Molecular Formula: C6H10O

Molecular Weight: 98.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C=C/C=O

Standard InChI:  InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

Standard InChI Key:  MBDOYVRWFFCFHM-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA2228570

   2-Hexenal

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 98.14

Molecular Weight (Monoisotopic): 98.0732

AlogP: 1.54

#Rotatable Bonds: 3

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 0

Heavy Atoms: 7

QED Weighted: 0.39

Np Likeness Score: 2.46

References

1. Seo SM, Kim J, Kim E, Park HM, Kim YJ, Park IK..  (2010)  Structure-activity relationship of aliphatic compounds for nematicidal activity against pine wood nematode (Bursaphelenchus xylophilus).,  58  (3): [PMID:20055406] [10.1021/jf902575f]

2. Arroyo FT, Moreno J, Daza P, Boianova L, Romero F..  (2007)  Antifungal activity of strawberry fruit volatile compounds against Colletotrichum acutatum.,  55  (14): [PMID:17567029] [10.1021/jf0703957]

3. Kim YS, Shin DH..  (2004)  Volatile constituents from the leaves of Callicarpa japonica Thunb. and their antibacterial activities.,  52  (4): [PMID:14969531] [10.1021/jf034936d]

4. Hammond DG, Rangel S, Kubo I..  (2000)  Volatile aldehydes are promising broad-spectrum postharvest insecticides.,  48  (9): [PMID:10995371] [10.1021/jf000233+]

5. Reddy GV, Guerrero A..  (2000)  Behavioral responses of the diamondback moth, Plutella xylostella, to green leaf volatiles of Brassica oleracea subsp. capitata.,  48  (12): [PMID:11312775] [10.1021/jf0008689]

6. PubChem BioAssay data set, 

7. PubChem BioAssay data set, 

8. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H..  (2020)  Current advances in Vibrio harveyi quorum sensing as drug discovery targets.,  207  [PMID:32871343] [10.1016/j.ejmech.2020.112741]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays