CAS RN: 6117-97-1
4-Methyldodecane
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTM0238
- Purity/Analytical Methods: >98.0%(GC)
6117-97-1 / 4-methyldodecane
Basic Information
CAS
6117-97-1
Multi CAS
No
Molecular Formula
C13H28
Molecular Weight
184.360000
Exact Mass
184.219101
InChI
InChI=1S/C13H28/c1-4-6-7-8-9-10-12-13(3)11-5-2/h13H,4-12H2,1-3H3
InChIKey
UZTXSMATBUWDDZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
9
Molar refractivity
62.07
TPSA
0.0000
LogP / Solubility
WLOGP
5.17
MLOGP
4.55
XLogP3
7
Consensus LogP
5.57
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble
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)
-0.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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