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CAS 13058-55-4 (Z)-13-Octadecenoic acid methyl ester molecular structure lightbox
CAS RN: 13058-55-4

(Z)-13-Octadecenoic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13058-55-4
  • Purity/Analytical Methods: >99.0%
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13058-55-4 / methyl (Z)-octadec-13-enoate

Standard CAS: 13058-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13058-55-4
Multi CAS
No
Molecular Formula
C19H36O2
Molecular Weight
296.500000
Exact Mass
296.271530
SMILES
CCCC/C=C\CCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7H,3-5,8-18H2,1-2H3/b7-6-
InChIKey
OPLQDSJPOHPOSZ-SREVYHEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.84
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
91.47
TPSA
26.3

LogP / Solubility

WLOGP
6.2
MLOGP
5.46
XLogP3
7.6
Consensus LogP
6.42
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
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)
-0.13

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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