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CAS 21870-97-3 Methyl10tr,12c-Octadecadienoate molecular structure lightbox
CAS RN: 21870-97-3

Methyl10tr,12c-Octadecadienoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260519 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS21870-97-3
  • Purity/Analytical Methods: >99.0%
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21870-97-3 / methyl (10E,12Z)-octadeca-10,12-dienoate

Standard CAS: 21870-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21870-97-3
Multi CAS
No
Molecular Formula
C19H34O2
Molecular Weight
294.500000
Exact Mass
294.255880
SMILES
CCCCC/C=C\C=C\CCCCCCCCC(=O)OC
InChI
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+
InChIKey
KMXSXYSNZMSDFK-UQGDGPGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.74
Rotatable bonds
14
H-bond acceptors
2
Molar refractivity
91.37
TPSA
26.3

LogP / Solubility

WLOGP
5.97
MLOGP
5.27
XLogP3
7.2
Consensus LogP
6.15
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.28

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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