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 | Shanghai | Inquiry |
234081-98-2 / 12-[(2-methylpropan-2-yl)oxy]-12-oxododecanoic acid
Basic Information
CAS
234081-98-2
Multi CAS
No
Molecular Formula
C16H30O4
Molecular Weight
286.410000
Exact Mass
286.214409
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C16H30O4/c1-16(2,3)20-15(19)13-11-9-7-5-4-6-8-10-12-14(17)18/h4-13H2,1-3H3,(H,17,18)
InChIKey
QFGCFKJIPBRJGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.88
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.65
TPSA
63.6
LogP / Solubility
WLOGP
4.31
MLOGP
3.81
XLogP3
4.5
Consensus LogP
4.21
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 506-48-9
- Product Code: ICTM1342
- Purity/Analytical method: >98.0%(T)
