CAS RN: 59320-76-2
(E)-5-methylhex-3-enoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260612 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS59320-76-2
- Purity/Analytical Methods: >99.0%
59320-76-2 / 5-methylhex-3-enoic acid
Basic Information
CAS
59320-76-2
Multi CAS
Yes
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
InChI
InChI=1S/C7H12O2/c1-6(2)4-3-5-7(8)9/h3-4,6H,5H2,1-2H3,(H,8,9)/b4-3+
InChIKey
CIBMDQOEVWDTDT-ONEGZZNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.23
TPSA
37.3
LogP / Solubility
WLOGP
1.67
MLOGP
1.46
XLogP3
1.5
Consensus LogP
1.54
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately 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)
-2.31
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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