CAS RN: 24851-98-7
Methyl Dihydrojasmonate (cis- and trans- mixture)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTD1431
- Purity/Analytical Methods: >95.0%(GC)
24851-98-7 / methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
Basic Information
CAS
24851-98-7
Multi CAS
No
Molecular Formula
C13H22O3
Molecular Weight
226.310000
Exact Mass
226.156895
SMILES
CCCCCC1C(CCC1=O)CC(=O)OC
InChI
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
InChIKey
KVWWIYGFBYDJQC-UHFFFAOYSA-N
Physical Properties
Density
0.997-1.008 (20°)
Physical Description
Dry Powder, Liquid, Other Solid; Other Solid; Liquid
Pale straw-coloured to yellowish oily liquid; Powerful floral, jasmine-like aroma
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.85
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
62
TPSA
43.37
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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