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CAS 53120-26-6 E,Z-3,13-OCTADECADIENYLACETATE molecular structure lightbox
CAS RN: 53120-26-6

E,Z-3,13-OCTADECADIENYLACETATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251118 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS53120-26-6
  • Purity/Analytical Methods: >99.0%
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53120-26-6 / octadeca-3,13-dienyl acetate

Standard CAS: 53120-26-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53120-26-6
Multi CAS
Yes
Molecular Formula
C20H36O2
Molecular Weight
308.500000
Exact Mass
308.271530
InChI
InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3/b7-6-,17-16+
InChIKey
VVJPJXKHBZNADP-ZSTZHTMOSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.75
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
95.99
TPSA
26.3

LogP / Solubility

WLOGP
6.36
MLOGP
5.61
XLogP3
7.5
Consensus LogP
6.49
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
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
No
Log Kp (skin permeation)
-0.08

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
2.5

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