CAS RN: 1169768-30-2
6,9,28,31-Heptatriacontatetraen-19-one, (6Z,9Z,28Z,31Z)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260220 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1169768-30-2
- Purity/Analytical Methods: >99.0%
1169768-30-2 / (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one
Dilinoleyl Ketone | Bis(linoleyl) ketone | (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one
Basic Information
CAS
1169768-30-2
Multi CAS
Yes
Molecular Formula
C37H66O
Molecular Weight
526.900000
Exact Mass
526.511367
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C37H66O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKey
YAZSTPONYHHQKS-MAZCIEHSSA-N
Synonyms
Dilinoleyl Ketone
Bis(linoleyl) ketone
(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one
SCHEMBL131803
orb1980144
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.76
Rotatable bonds
30
H-bond acceptors
1
Molar refractivity
172.96
TPSA
17.07
LogP / Solubility
WLOGP
12.96
MLOGP
11.45
XLogP3
14.6
Consensus LogP
13
Log S (ESOL)
-9.29
Class (ESOL)
Insoluble
Log S (Ali)
-13.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 1169835-86-2 (3aS,8aS)-(+)-4,4,8,8-Tetrakis(3,5-diMethylphenyl)tetrahydro-2,2-diMethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1169835-86-2.gif)
