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CAS 92730-85-3 diethyl 2-ethyl-4-Methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate molecular structure lightbox
CAS RN: 92730-85-3

diethyl 2-ethyl-4-Methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate

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Batchno.20260620 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS92730-85-3
  • Purity/Analytical Methods: >99.0%
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92730-85-3 / diethyl 2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate

Standard CAS: 92730-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
92730-85-3
Multi CAS
No
Molecular Formula
C15H22O5
Molecular Weight
282.330000
Exact Mass
282.146724
InChI
InChI=1S/C15H22O5/c1-5-10-12(14(17)19-6-2)9(4)8-11(16)13(10)15(18)20-7-3/h8,10,12-13H,5-7H2,1-4H3
InChIKey
TXNVNFOEXPUCCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
72.79
TPSA
69.67

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
2.2
Consensus LogP
1.93
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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