CAS RN: 33083-83-9
5-Undecanone
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTU0042
- Purity/Analytical Methods: >96.0%(GC)
33083-83-9 / undecan-5-one
Basic Information
CAS
33083-83-9
Multi CAS
Yes
Molecular Formula
C11H22O
Molecular Weight
170.290000
Exact Mass
170.167065
InChI
InChI=1S/C11H22O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-10H2,1-2H3
InChIKey
WENNKWXPAWNIOO-UHFFFAOYSA-N
Physical Properties
Physical Description
mp = 2 deg C; [ChemIDplus] Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.91
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
53.29
TPSA
17.07
LogP / Solubility
WLOGP
3.72
MLOGP
3.27
XLogP3
3.7
Consensus LogP
3.56
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.81
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)
-1.12
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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- CAS RN: 2216-87-7
- Product Code: ICTU0029
- Purity/Analytical method: >85.0%(GC)
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