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CAS 53966-56-6 3-Ethoxy-3-ethyl-1-pentyne molecular structure lightbox
CAS RN: 53966-56-6

3-Ethoxy-3-ethyl-1-pentyne

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS53966-56-6
  • Purity/Analytical Methods: >99.0%
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53966-56-6 / 3-ethoxy-3-ethylpent-1-yne

Standard CAS: 53966-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53966-56-6
Multi CAS
No
Molecular Formula
C9H16O
Molecular Weight
140.220000
Exact Mass
140.120115
InChI
InChI=1S/C9H16O/c1-5-9(6-2,7-3)10-8-4/h1H,6-8H2,2-4H3
InChIKey
UJUPEHRSFQFPLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
43.77
TPSA
9.23

LogP / Solubility

WLOGP
2.21
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-2

Drug-likeness / Medicinal Chemistry

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

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