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CAS 36651-36-2 7-Ketocaprylic acid ethyl ester molecular structure lightbox
CAS RN: 36651-36-2

7-Ketocaprylic acid ethyl ester

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Batchno.20260103 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS36651-36-2
  • Purity/Analytical Methods: >99.0%
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36651-36-2 / ethyl 7-oxooctanoate

Standard CAS: 36651-36-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36651-36-2
Multi CAS
Yes
Molecular Formula
C10H18O3
Molecular Weight
186.250000
Exact Mass
186.125594
InChI
InChI=1S/C10H18O3/c1-3-13-10(12)8-6-4-5-7-9(2)11/h3-8H2,1-2H3
InChIKey
IJIXKXZGLVMEDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
50.4
TPSA
43.37

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
1.3
Consensus LogP
1.74
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

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

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