CAS RN: 30673-38-2
Isobutyl Decanoate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTD0021
- Purity/Analytical Methods: >98.0%(GC)
30673-38-2 / 2-methylpropyl decanoate
Basic Information
CAS
30673-38-2
Multi CAS
Yes
Molecular Formula
C14H28O2
Molecular Weight
228.370000
Exact Mass
228.208930
InChI
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3
InChIKey
AXTPGRJJIGEOOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.93
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
68.41
TPSA
26.3
LogP / Solubility
WLOGP
4.33
MLOGP
3.81
XLogP3
5.5
Consensus LogP
4.55
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-1.04
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
1.5
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