CAS RN: 19812-63-6
DIETHYL TETRADECANEDIOATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS19812-63-6
- Purity/Analytical Methods: >99.0%
19812-63-6 / diethyl tetradecanedioate
Basic Information
CAS
19812-63-6
Multi CAS
No
Molecular Formula
C18H34O4
Molecular Weight
314.500000
Exact Mass
314.245710
SMILES
CCOC(=O)CCCCCCCCCCCCC(=O)OCC
InChI
InChI=1S/C18H34O4/c1-3-21-17(19)15-13-11-9-7-5-6-8-10-12-14-16-18(20)22-4-2/h3-16H2,1-2H3
InChIKey
XXYWYFSQJPFXBD-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
5.7
Consensus LogP
4.91
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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