CAS RN: 234081-96-0
Decanedioic acid, mono(1,1-dimethylethyl) ester
- Product code: SSC-113148
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
234081-96-0 / 10-[(2-methylpropan-2-yl)oxy]-10-oxodecanoic acid
Basic Information
CAS
234081-96-0
Multi CAS
No
Molecular Formula
C14H26O4
Molecular Weight
258.350000
Exact Mass
258.183109
SMILES
CC(C)(C)OC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C14H26O4/c1-14(2,3)18-13(17)11-9-7-5-4-6-8-10-12(15)16/h4-11H2,1-3H3,(H,15,16)
InChIKey
FRIYHISQFBWFCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.42
TPSA
63.6
LogP / Solubility
WLOGP
3.53
MLOGP
3.12
XLogP3
3.4
Consensus LogP
3.35
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly 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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
