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CAS 96446-43-4 5-Undecen-4-one,7-ethyl-2-methyl- molecular structure lightbox
CAS RN: 96446-43-4

5-Undecen-4-one,7-ethyl-2-methyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250403 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96446-43-4
  • Purity/Analytical Methods: >99.0%
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96446-43-4 / (E,7R)-7-ethyl-2-methylundec-5-en-4-one

Standard CAS: 96446-43-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96446-43-4
Multi CAS
Yes
Molecular Formula
C14H26O
Molecular Weight
210.360000
Exact Mass
210.198365
InChI
InChI=1S/C14H26O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKey
QYAOIOBFYSRSLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.79
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
66.91
TPSA
17.07

LogP / Solubility

WLOGP
4.37
MLOGP
3.85
XLogP3
5
Consensus LogP
4.41
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
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)
-0.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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