CAS RN: 18787-64-9
3-Hexadecanone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260509 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Chongqing | Inquiry |
- Product code: ICTH0565
- Purity/Analytical Methods: >98.0%(GC)
18787-64-9 / hexadecan-3-one
Basic Information
CAS
18787-64-9
Multi CAS
No
Molecular Formula
C16H32O
Molecular Weight
240.420000
Exact Mass
240.245316
SMILES
CCCCCCCCCCCCCC(=O)CC
InChI
InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3-15H2,1-2H3
InChIKey
LTMXHUUHBSCKEK-UHFFFAOYSA-N
Physical Properties
Physical Description
White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.94
Rotatable bonds
13
H-bond acceptors
1
Molar refractivity
76.38
TPSA
17.07
LogP / Solubility
WLOGP
5.67
MLOGP
4.99
XLogP3
6.7
Consensus LogP
5.79
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
