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CAS 103213-62-3 CIS-11,14-EICOSADIENOIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 103213-62-3

CIS-11,14-EICOSADIENOIC ACID ETHYL ESTER

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260701 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS103213-62-3
  • Purity/Analytical Methods: >99.0%
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103213-62-3 / ethyl icosa-11,14-dienoate

Ethyl Icosa-11,14-dienoate | DTXSID20407971 | RefChem:344861

Standard CAS: 103213-62-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103213-62-3
Multi CAS
Yes
Molecular Formula
C22H40O2
Molecular Weight
336.600000
Exact Mass
336.302831
SMILES
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC
InChI
InChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12H,3-7,10,13-21H2,1-2H3
InChIKey
PYVCCFLKWCNDQZ-UHFFFAOYSA-N
Synonyms
Ethyl Icosa-11,14-dienoate DTXSID20407971 RefChem:344861 DTXCID70358823 cis-11,14-Eicosadienoic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.77
Rotatable bonds
17
H-bond acceptors
2
Molar refractivity
105.23
TPSA
26.3

LogP / Solubility

WLOGP
7.14
MLOGP
6.3
XLogP3
8.4
Consensus LogP
7.28
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.82
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)
0.3

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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