(Z)-hex-3-en-1-yl acetate

ID: ALA2251454

Cas Number: 3681-71-8

PubChem CID: 5363388

Product Number: H101224, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H14O2

Molecular Weight: 142.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC/C=C\CCOC(C)=O

Standard InChI:  InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-

Standard InChI Key:  NPFVOOAXDOBMCE-PLNGDYQASA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
   15.3126   -9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6035   -9.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0176   -9.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3126  -10.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6035  -11.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8944  -10.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895  -11.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4804  -10.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4804   -9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7713   -9.4235    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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  4  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251454

   cis-3-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: 1.77

CX LogD: 1.77

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.34

Np Likeness Score: 1.79

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]

2. 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]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays