CAS RN: 2111-53-7
(S)-(-)-3,7-DIMETHYL-6-OCTENOIC ACID
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.20250314 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-100712
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2111-53-7 / (3S)-3,7-dimethyloct-6-enoic acid
Basic Information
CAS
2111-53-7
Multi CAS
No
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
SMILES
C[C@@H](CCC=C(C)C)CC(=O)O
InChI
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m0/s1
InChIKey
GJWSUKYXUMVMGX-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.08
TPSA
37.3
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
3
Consensus LogP
2.78
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-1.74
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
2
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