(E)-hex-2-en-1-yl acetate

ID: ALA2251453

Cas Number: 2497-18-9

PubChem CID: 2733294

Product Number: H117237, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H14O2

Molecular Weight: 142.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C=C/COC(C)=O

Standard InChI:  InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+

Standard InChI Key:  HRHOWZHRCRZVCU-AATRIKPKSA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
    8.3248   -9.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199   -9.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0380   -9.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3248  -10.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199  -11.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066  -10.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976  -11.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843  -10.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711  -11.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579  -10.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251453

   trans-2-Hexenyl acetate

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: 142.20

Molecular Weight (Monoisotopic): 142.0994

AlogP: 1.91

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.44

Np Likeness Score: 1.68

References

1. 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]

Source

Source(1):

• Scientific Literature