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CAS 26537-70-2 9,12-Octadecadienal molecular structure lightbox
CAS RN: 26537-70-2

9,12-Octadecadienal

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250710 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS26537-70-2
  • Purity/Analytical Methods: >99.0%
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26537-70-2 / octadeca-9,12-dienal

Standard CAS: 26537-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26537-70-2
Multi CAS
No
Molecular Formula
C18H32O
Molecular Weight
264.400000
Exact Mass
264.245316
SMILES
CCCCCC=CCC=CCCCCCCCC=O
InChI
InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6+,10-9+
InChIKey
HXLZULGRVFOIDK-AVQMFFATSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.72
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
85.42
TPSA
17.07

LogP / Solubility

WLOGP
6
MLOGP
5.29
XLogP3
6.5
Consensus LogP
5.93
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
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)
-0.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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