CAS RN: 131787-39-8
2-Propenoic acid, 2-methyl-, 1,1,4,4-tetramethyl-1,4-butanediyl ester
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS131787-39-8
- Purity/Analytical Methods: >99.0%
131787-39-8 / [2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate
Basic Information
CAS
131787-39-8
Multi CAS
No
Molecular Formula
C16H26O4
Molecular Weight
282.370000
Exact Mass
282.183109
SMILES
CC(=C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(=C)C
InChI
InChI=1S/C16H26O4/c1-11(2)13(17)19-15(5,6)9-10-16(7,8)20-14(18)12(3)4/h1,3,9-10H2,2,4-8H3
InChIKey
KCBQMPUZDSXZOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.62
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
79.2
TPSA
52.6
LogP / Solubility
WLOGP
3.56
MLOGP
3.14
XLogP3
3.9
Consensus LogP
3.53
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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