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CAS 64831-02-3 9-OXODECANOICACIDETHYLESTER molecular structure lightbox
CAS RN: 64831-02-3

9-OXODECANOICACIDETHYLESTER

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251011 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS64831-02-3
  • Purity/Analytical Methods: >99.0%
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64831-02-3 / ethyl 9-oxodecanoate

Standard CAS: 64831-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
64831-02-3
Multi CAS
No
Molecular Formula
C12H22O3
Molecular Weight
214.300000
Exact Mass
214.156895
InChI
InChI=1S/C12H22O3/c1-3-15-12(14)10-8-6-4-5-7-9-11(2)13/h3-10H2,1-2H3
InChIKey
REBDPBAKWSPEIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
59.63
TPSA
43.37

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2.4
Consensus LogP
2.6
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly 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)
-1.99

Drug-likeness / Medicinal Chemistry

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

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