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CAS 3779-61-1 (E)-3,7-dimethylocta-1,3,6-triene molecular structure lightbox
CAS RN: 3779-61-1

(E)-3,7-dimethylocta-1,3,6-triene

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS3779-61-1
  • Purity/Analytical Methods: >99.0%
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3779-61-1 / 3,7-dimethylocta-1,3,6-triene

Standard CAS: 3779-61-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3779-61-1
Multi CAS
Yes
Molecular Formula
C10H16
Molecular Weight
136.230000
Exact Mass
136.125201
InChI
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
InChIKey
IHPKGUQCSIINRJ-UHFFFAOYSA-N

Physical Properties

Density
0.801-0.805
Physical Description
Colourless to straw-coloured mobile liquid; warm herbaceous aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
3
Molar refractivity
48
TPSA
0.0000

LogP / Solubility

WLOGP
3.48
MLOGP
3.05
XLogP3
4.3
Consensus LogP
3.61
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-1.08

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
1.5

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