CAS RN: 1937-63-9
Methyl cis-11-Octadecenoate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: ICTM2308
- Purity/Analytical Methods: >98.0%(GC)
1937-63-9 / methyl (Z)-octadec-11-enoate
Basic Information
CAS
1937-63-9
Multi CAS
No
Molecular Formula
C19H36O2
Molecular Weight
296.500000
Exact Mass
296.271530
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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/h8-9H,3-7,10-18H2,1-2H3/b9-8-
InChIKey
PVVODBCDJBGMJL-HJWRWDBZSA-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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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