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CAS 54739-30-9 9(Z),11(E)-OCTADECADIENOIC ACID molecular structure lightbox
CAS RN: 54739-30-9

9(Z),11(E)-OCTADECADIENOIC ACID

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250816 1mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250922 50μg In stock Shanghai Inquiry
  • Product code: starshine_CAS54739-30-9
  • Purity/Analytical Methods: >99.0%
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54739-30-9 / 13-oxooctadeca-9,11-dienoic acid

Standard CAS: 54739-30-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54739-30-9
Multi CAS
Yes
Molecular Formula
C18H30O3
Molecular Weight
294.400000
Exact Mass
294.219495
InChI
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
InChIKey
JHXAZBBVQSRKJR-BSZOFBHHSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.67
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
87.38
TPSA
54.37

LogP / Solubility

WLOGP
5.06
MLOGP
4.47
XLogP3
5.2
Consensus LogP
4.91
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.46
Class (SILICOS-IT)
Insoluble

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)
-0.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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