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CAS 52406-22-1 dodecyl acetoacetate molecular structure lightbox
CAS RN: 52406-22-1

dodecyl acetoacetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250404 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS52406-22-1
  • Purity/Analytical Methods: >99.0%
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52406-22-1 / dodecyl 3-oxobutanoate

Standard CAS: 52406-22-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52406-22-1
Multi CAS
Yes
Molecular Formula
C16H30O3
Molecular Weight
270.410000
Exact Mass
270.219495
InChI
InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h3-14H2,1-2H3
InChIKey
KCHWKBCUPLJWJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.88
Rotatable bonds
13
H-bond acceptors
3
Molar refractivity
78.1
TPSA
43.37

LogP / Solubility

WLOGP
4.43
MLOGP
3.91
XLogP3
5.4
Consensus LogP
4.58
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble

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)
-1.22

Drug-likeness / Medicinal Chemistry

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

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