CAS RN: 114736-25-3
(E)-Ethyl 4,4-dimethoxybut-2-enoate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-014457
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
114736-25-3 / ethyl (E)-4,4-dimethoxybut-2-enoate
(E)-Ethyl 4,4-dimethoxybut-2-enoate | ethyl (E)-4,4-dimethoxybut-2-enoate | MFCD06204472
Basic Information
CAS
114736-25-3
Multi CAS
Yes
Molecular Formula
C8H14O4
Molecular Weight
174.190000
Exact Mass
174.089209
SMILES
CCOC(=O)/C=C/C(OC)OC
InChI
InChI=1S/C8H14O4/c1-4-12-7(9)5-6-8(10-2)11-3/h5-6,8H,4H2,1-3H3/b6-5+
InChIKey
SIRJFJKWVNTUKV-AATRIKPKSA-N
Synonyms
(E)-Ethyl 4,4-dimethoxybut-2-enoate
ethyl (E)-4,4-dimethoxybut-2-enoate
MFCD06204472
(E)-Ethyl4,4-dimethoxybut-2-enoate
2-Butenoic acid, 4,4-dimethoxy-, ethyl ester, (2E)-
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
43.58
TPSA
44.76
LogP / Solubility
WLOGP
0.72
MLOGP
0.63
XLogP3
0.6
Consensus LogP
0.65
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-3.27
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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