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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
19102-90-0 / dimethyl hexadecanedioate
Basic Information
CAS
19102-90-0
Multi CAS
No
Molecular Formula
C18H34O4
Molecular Weight
314.500000
Exact Mass
314.245710
SMILES
COC(=O)CCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C18H34O4/c1-21-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)22-2/h3-16H2,1-2H3
InChIKey
MQIZSSSBYFJIJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.89
Rotatable bonds
15
H-bond acceptors
4
Molar refractivity
88.67
TPSA
52.6
LogP / Solubility
WLOGP
4.79
MLOGP
4.23
XLogP3
6.3
Consensus LogP
5.11
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.23
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
2.5
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