CAS RN: 159666-35-0
2-Propenoic acid, 2-methyl-, polymer with 1,1-dimethylethyl 2-propenoate and ethyl 2-propenoate
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2 package records1 with current stock
- Product code: starshine_CAS159666-35-0
- Purity/Analytical Methods: >99.0%
159666-35-0 / (E)-but-2-enoic acid;tert-butyl prop-2-enoate;ethyl prop-2-enoate
Basic Information
CAS
159666-35-0
Multi CAS
No
Molecular Formula
C16H26O6
Molecular Weight
314.370000
Exact Mass
314.172939
SMILES
CCOC(=O)C=C.C/C=C/C(=O)O.CC(C)(C)OC(=O)C=C
InChI
InChI=1S/C7H12O2.C5H8O2.C4H6O2/c1-5-6(8)9-7(2,3)4;1-3-5(6)7-4-2;1-2-3-4(5)6/h5H,1H2,2-4H3;3H,1,4H2,2H3;2-3H,1H3,(H,5,6)/b;;3-2+
InChIKey
SXLHETAPSDIGDP-CITOEQSFSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.32
TPSA
89.9
LogP / Solubility
WLOGP
2.9
MLOGP
2.56
XLogP3
2.9
Consensus LogP
2.79
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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