CAS RN: 565-62-8
3-Methyl-3-penten-2-one
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: ICTM1139
- Purity/Analytical Methods: >93.0%(GC)
565-62-8 / 3-methylpent-3-en-2-one
Basic Information
CAS
565-62-8
Multi CAS
Yes
Molecular Formula
C6H10O
Molecular Weight
98.140000
Exact Mass
98.073165
InChI
InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3
InChIKey
ZAMCMCQRTZKGDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
30.11
TPSA
17.07
LogP / Solubility
WLOGP
1.54
MLOGP
1.34
XLogP3
1.1
Consensus LogP
1.33
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-2.22
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
