(Z)-hex-3-enol

ID: ALA2251452

Cas Number: 928-96-1

PubChem CID: 5281167

Product Number: C426965, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H12O

Molecular Weight: 100.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC/C=C\CCO

Standard InChI:  InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-

Standard InChI Key:  UFLHIIWVXFIJGU-ARJAWSKDSA-N

Molfile:  

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
   19.6310   -6.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4482   -6.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8568   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6740   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0826   -6.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8998   -6.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2224   -7.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251452

   cis-3-Hexen-1-ol

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: 100.16

Molecular Weight (Monoisotopic): 100.0888

AlogP: 1.33

#Rotatable Bonds: 3

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.53

Np Likeness Score: 2.57

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. Zhang ZZ, Li YB, Qi L, Wan XC..  (2006)  Antifungal activities of major tea leaf volatile constituents toward Colletorichum camelliae Massea.,  54  (11): [PMID:16719518] [10.1021/jf060017m]

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. 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]

5. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays