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CAS 2126144-78-1 (R,E)-4-((tert-Butyldimethylsilyl)oxy)pent-2-enoic acid molecular structure lightbox
CAS RN: 2126144-78-1

(R,E)-4-((tert-Butyldimethylsilyl)oxy)pent-2-enoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250508 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINR897504
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2126144-78-1 / (E,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoic acid

Standard CAS: 2126144-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2126144-78-1
Multi CAS
No
Molecular Formula
C11H22O3Si
Molecular Weight
230.380000
Exact Mass
230.133821
SMILES
C[C@H](/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C11H22O3Si/c1-9(7-8-10(12)13)14-15(5,6)11(2,3)4/h7-9H,1-6H3,(H,12,13)/b8-7+/t9-/m1/s1
InChIKey
BQYJTPADGKWSNB-FCZSHJHJSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.52
TPSA
46.53

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.04
Consensus LogP
2.92
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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