(2E)-hexenoic acid

ID: ALA2252747

Cas Number: 13419-69-7

PubChem CID: 5282707

Product Number: H400070, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H10O2

Molecular Weight: 114.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C=C/C(=O)O

Standard InChI:  InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+

Standard InChI Key:  NIONDZDPPYHYKY-SNAWJCMRSA-N

Molfile:  

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
   19.6506   -3.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4720   -3.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8847   -4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7060   -4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1146   -3.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9359   -3.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420   -4.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420   -2.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252747

   trans-2-Hexenoic acid

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: 114.14

Molecular Weight (Monoisotopic): 114.0681

AlogP: 1.43

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.93

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: -0.62

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.56

Np Likeness Score: 1.55

References

1. Fujita K, Kubo I..  (2005)  Naturally occurring antifungal agents against Zygosaccharomyces bailii and their synergism.,  53  (13): [PMID:15969495] [10.1021/jf0500987]

2. Loesche A, Wiemann J, Al Halabi Z, Karasch J, Sippl W, Csuk R..  (2018)  Unexpected AChE inhibitory activity of (2E)α,β-unsaturated fatty acids.,  28  (20): [PMID:30220607] [10.1016/j.bmcl.2018.09.013]

Source

Source(1):

• Scientific Literature