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CAS 59557-05-0 Butanoic acid, 3-oxo-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester molecular structure lightbox
CAS RN: 59557-05-0

Butanoic acid, 3-oxo-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260317 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS59557-05-0
  • Purity/Analytical Methods: >99.0%
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59557-05-0 / [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate

Standard CAS: 59557-05-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
59557-05-0
Multi CAS
Yes
Molecular Formula
C14H24O3
Molecular Weight
240.340000
Exact Mass
240.172545
InChI
InChI=1S/C14H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12+,13-/m1/s1
InChIKey
QSVQIPXQOCAWHP-KGYLQXTDSA-N

Physical Properties

Density
0.979-0.985
Physical Description
Clear colourless or pale yellow liquid; Minty aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
66.52
TPSA
43.37

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3.4
Consensus LogP
3
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-2.08

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
3

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