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CAS 169117-72-0 Ethoxylated-2,5,8,11-Tetramethyl-6-Dodecyn-5,8-Dio molecular structure lightbox
CAS RN: 169117-72-0

Ethoxylated-2,5,8,11-Tetramethyl-6-Dodecyn-5,8-Dio

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1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250929 25g / 100g / 250g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS169117-72-0
  • Purity/Analytical Methods: >99.0%
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169117-72-0 / 5,8-diethoxy-2,5,8,11-tetramethyldodec-6-yne

Standard CAS: 169117-72-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
169117-72-0
Multi CAS
No
Molecular Formula
C20H38O2
Molecular Weight
310.500000
Exact Mass
310.287180
SMILES
CCOC(C)(CCC(C)C)C#CC(C)(CCC(C)C)OCC
InChI
InChI=1S/C20H38O2/c1-9-21-19(7,13-11-17(3)4)15-16-20(8,22-10-2)14-12-18(5)6/h17-18H,9-14H2,1-8H3
InChIKey
GCZDIJZDAHHPDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.9
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
95.98
TPSA
18.46

LogP / Solubility

WLOGP
5.45
MLOGP
4.81
XLogP3
5.3
Consensus LogP
5.19
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (93%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H412 (25.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P354+P338, P317, and P501

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