CAS RN: 5497-67-6
2,2-Dimethyl-4-pentenal, stabilized
Product Availability
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2 package records2 with current stock1 grade group
- Product code: LIND920651
5497-67-6 / 2,2-dimethylpent-4-enal
Basic Information
CAS
5497-67-6
Multi CAS
Yes
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
InChI
InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3
InChIKey
DXSDIWHOOOBQTJ-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
34.66
TPSA
17.07
LogP / Solubility
WLOGP
1.79
MLOGP
1.56
XLogP3
1.7
Consensus LogP
1.68
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
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)
-2.14
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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