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CAS 45298-00-8 2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate molecular structure lightbox
CAS RN: 45298-00-8

2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251002 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS45298-00-8
  • Purity/Analytical Methods: >99.0%
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45298-00-8 / 2-ethylhexyl octadeca-9,12-dienoate

Standard CAS: 45298-00-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
45298-00-8
Multi CAS
Yes
Molecular Formula
C26H48O2
Molecular Weight
392.700000
Exact Mass
392.365431
InChI
InChI=1S/C26H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h11-12,14-15,25H,4-10,13,16-24H2,1-3H3/b12-11-,15-14-
InChIKey
PSAAPHZQPIWZFX-HDXUUTQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.81
Rotatable bonds
20
H-bond acceptors
2
Molar refractivity
123.62
TPSA
26.3

LogP / Solubility

WLOGP
8.56
MLOGP
7.56
XLogP3
10
Consensus LogP
8.71
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-8.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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