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CAS 1101668-39-6 2,5,8,11,14-Pentaoxaheptadec-16-yne molecular structure lightbox
CAS RN: 1101668-39-6

2,5,8,11,14-Pentaoxaheptadec-16-yne

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250908 100mg Out of stock 8-10 business days Inquiry
Batchno.20250529 25mg In stock Shanghai Inquiry
  • Product code: ICTP2249
  • Purity/Analytical Methods: >98.0%(GC)
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1101668-39-6 / 3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne

2,5,8,11,14-pentaoxaheptadec-16-yne | m-PEG4-propargyl | Propargyl-PEG5-methane

Standard CAS: 1101668-39-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1101668-39-6
Multi CAS
No
Molecular Formula
C12H22O5
Molecular Weight
246.300000
Exact Mass
246.146724
SMILES
COCCOCCOCCOCCOCC#C
InChI
InChI=1S/C12H22O5/c1-3-4-14-7-8-16-11-12-17-10-9-15-6-5-13-2/h1H,4-12H2,2H3
InChIKey
QOXHTXZSGABRDF-UHFFFAOYSA-N
Synonyms
2,5,8,11,14-pentaoxaheptadec-16-yne m-PEG4-propargyl Propargyl-PEG5-methane mPEG4-Alkyne mPEG4-Propyne

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
13
H-bond acceptors
5
Molar refractivity
63.99
TPSA
46.15

LogP / Solubility

WLOGP
0.33
MLOGP
0.3
XLogP3
-0.4
Consensus LogP
0.08
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-3.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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