CAS RN: 20664-51-1
20664-51-1
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.20251204 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS20664-51-1
- Purity/Analytical Methods: >99.0%
20664-51-1 / methyl (E)-4,4-dimethylpent-2-enoate
Basic Information
CAS
20664-51-1
Multi CAS
No
Molecular Formula
C8H14O2
Molecular Weight
142.200000
Exact Mass
142.099380
SMILES
CC(C)(C)/C=C/C(=O)OC
InChI
InChI=1S/C8H14O2/c1-8(2,3)6-5-7(9)10-4/h5-6H,1-4H3/b6-5+
InChIKey
QXLWRINPDMKVHW-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
40.61
TPSA
26.3
LogP / Solubility
WLOGP
1.76
MLOGP
1.54
XLogP3
2.2
Consensus LogP
1.83
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
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)
-2.34
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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