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CAS 1789702-17-5 11-(tert-Butoxy)-11-oxoundecanoic acid molecular structure lightbox
CAS RN: 1789702-17-5

11-(tert-Butoxy)-11-oxoundecanoic acid

  • Product code: SSC-079711
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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: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1789702-17-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1789702-17-5 / 11-[(2-methylpropan-2-yl)oxy]-11-oxoundecanoic acid

Standard CAS: 1789702-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1789702-17-5
Multi CAS
No
Molecular Formula
C15H28O4
Molecular Weight
272.380000
Exact Mass
272.198759
SMILES
CC(C)(C)OC(=O)CCCCCCCCCC(=O)O
InChI
InChI=1S/C15H28O4/c1-15(2,3)19-14(18)12-10-8-6-4-5-7-9-11-13(16)17/h4-12H2,1-3H3,(H,16,17)
InChIKey
YRFCVNPOJBZVAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.87
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.03
TPSA
63.6

LogP / Solubility

WLOGP
3.92
MLOGP
3.46
XLogP3
4
Consensus LogP
3.79
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
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)
-1.6

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
1.5

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