CAS RN: 56922-74-8
trans-2-Hexenyl Valerate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTH1444
- Purity/Analytical Methods: >94.0%(GC)
56922-74-8 / hex-2-enyl pentanoate
Basic Information
CAS
56922-74-8
Multi CAS
Yes
Molecular Formula
C11H20O2
Molecular Weight
184.270000
Exact Mass
184.146330
InChI
InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKey
WDXAMNXWZLXISB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.73
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
54.53
TPSA
26.3
LogP / Solubility
WLOGP
3.08
MLOGP
2.71
XLogP3
3.3
Consensus LogP
3.03
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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