CAS RN: 16666-42-5
(Z)-2-Pentenoic 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.20260624 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS16666-42-5
- Purity/Analytical Methods: >99.0%
16666-42-5 / (Z)-pent-2-enoic acid
Basic Information
CAS
16666-42-5
Multi CAS
No
Molecular Formula
C5H8O2
Molecular Weight
100.120000
Exact Mass
100.052429
SMILES
CC/C=C\C(=O)O
InChI
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-
InChIKey
YIYBQIKDCADOSF-ARJAWSKDSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.07
TPSA
37.3
LogP / Solubility
WLOGP
1.04
MLOGP
0.9
XLogP3
1
Consensus LogP
0.98
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
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)
-2.59
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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