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 |
111-63-7 / ethenyl octadecanoate
Vinyl stearate | Octadecanoic acid, ethenyl ester | Stearic acid, vinyl ester
Basic Information
CAS
111-63-7
Multi CAS
No
Molecular Formula
C20H38O2
Molecular Weight
310.500000
Exact Mass
310.287180
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC=C
InChI
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4H,2-3,5-19H2,1H3
InChIKey
AFSIMBWBBOJPJG-UHFFFAOYSA-N
Synonyms
Vinyl stearate
Octadecanoic acid, ethenyl ester
Stearic acid, vinyl ester
vinyl octadecanoate
UNII-F6L6TFV7BX
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.85
Rotatable bonds
17
H-bond acceptors
2
Molar refractivity
95.84
TPSA
26.3
LogP / Solubility
WLOGP
6.93
MLOGP
6.12
XLogP3
9
Consensus LogP
7.35
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
