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CAS 51117-19-2 (Z)-3,7-dimethylocta-2,6-dienyl 2-methylbutyrate molecular structure lightbox
CAS RN: 51117-19-2

(Z)-3,7-dimethylocta-2,6-dienyl 2-methylbutyrate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260403 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS51117-19-2
  • Purity/Analytical Methods: >99.0%
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51117-19-2 / 3,7-dimethylocta-2,6-dienyl 2-methylbutanoate

Standard CAS: 51117-19-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51117-19-2
Multi CAS
Yes
Molecular Formula
C15H26O2
Molecular Weight
238.370000
Exact Mass
238.193280
InChI
InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/b13-10-
InChIKey
PEQMAZJTEUEQJP-RAXLEYEMSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
72.84
TPSA
26.3

LogP / Solubility

WLOGP
4.27
MLOGP
3.76
XLogP3
4.9
Consensus LogP
4.31
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.14

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

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