CAS RN: 674-76-0
trans-4-Methyl-2-pentene
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTM0394
- Purity/Analytical Methods: >95.0%(GC)
674-76-0 / 4-methylpent-2-ene
Basic Information
CAS
674-76-0
Multi CAS
Yes
Molecular Formula
C6H12
Molecular Weight
84.160000
Exact Mass
84.093900
InChI
InChI=1S/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3
InChIKey
LGAQJENWWYGFSN-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
Molar refractivity
29.65
TPSA
0.0000
LogP / Solubility
WLOGP
2.22
MLOGP
1.94
XLogP3
2.4
Consensus LogP
2.19
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-1.66
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
1.5
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