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CAS 107861-64-3 Cyclohexanecarboxylic acid, 3-acetyl-4-oxo-, ethyl ester molecular structure lightbox
CAS RN: 107861-64-3

Cyclohexanecarboxylic acid, 3-acetyl-4-oxo-, ethyl ester

  • Product code: SSC-009204
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 107861-64-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

107861-64-3 / ethyl 3-acetyl-4-oxocyclohexane-1-carboxylate

Ethyl 3-acetyl-4-oxocyclohexane-1-carboxylate | Cyclohexanecarboxylic acid, 3-acetyl-4-oxo-, ethyl ester | MFCD23978405

Standard CAS: 107861-64-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107861-64-3
Multi CAS
Yes
Molecular Formula
C11H16O4
Molecular Weight
212.240000
Exact Mass
212.104859
SMILES
CCOC(=O)C1CCC(=O)C(C1)C(=O)C
InChI
InChI=1S/C11H16O4/c1-3-15-11(14)8-4-5-10(13)9(6-8)7(2)12/h8-9H,3-6H2,1-2H3
InChIKey
ZXZJORMCJNXQAB-UHFFFAOYSA-N
Synonyms
Ethyl 3-acetyl-4-oxocyclohexane-1-carboxylate Cyclohexanecarboxylic acid, 3-acetyl-4-oxo-, ethyl ester MFCD23978405 Ethyl 3-acetyl-4-oxocyclohexanecarboxylate Cyclohexanecarboxyli?c acid, 3-?acetyl-?4-?oxo-?, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.15
TPSA
60.44

LogP / Solubility

WLOGP
1.12
MLOGP
0.99
XLogP3
0.6
Consensus LogP
0.9
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-3.22

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
2.5

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