CAS RN: 2216-87-7
3-Undecanone
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTU0029
- Purity/Analytical Methods: >85.0%(GC)
2216-87-7 / undecan-3-one
Basic Information
CAS
2216-87-7
Multi CAS
No
Molecular Formula
C11H22O
Molecular Weight
170.290000
Exact Mass
170.167065
SMILES
CCCCCCCCC(=O)CC
InChI
InChI=1S/C11H22O/c1-3-5-6-7-8-9-10-11(12)4-2/h3-10H2,1-2H3
InChIKey
YNMZZHPSYMOGCI-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid; mp = 12-13 deg C
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
4.2
Consensus LogP
3.73
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
