CAS RN: 2540-56-9
9(Z),11(E)-OCTADECADIENOIC ACID
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS2540-56-9
- Purity/Analytical Methods: >99.0%
2540-56-9 / octadeca-9,11-dienoic acid
Basic Information
CAS
2540-56-9
Multi CAS
No
Molecular Formula
C18H32O2
Molecular Weight
280.400000
Exact Mass
280.240230
SMILES
CCCCCCC=CC=CCCCCCCCC(=O)O
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)
InChIKey
JBYXPOFIGCOSSB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.72
Rotatable bonds
14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
86.99
TPSA
37.3
LogP / Solubility
WLOGP
5.88
MLOGP
5.19
XLogP3
7.1
Consensus LogP
6.06
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
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)
-0.25
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
1.5
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