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CAS 3404-78-2 2,5-Dimethyl-2-hexene molecular structure lightbox
CAS RN: 3404-78-2

2,5-Dimethyl-2-hexene

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3 package records3 with current stock2 grade groups
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Batchno.20250703 1ml In stock Inquiry
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Batchno.20251225 1ml In stock Shanghai, Guangdong Inquiry
  • Product code: ICTD2076
  • Purity/Analytical Methods: >96.0%(GC)
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3404-78-2 / 2,5-dimethylhex-2-ene

Standard CAS: 3404-78-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3404-78-2
Multi CAS
No
Molecular Formula
C8H16
Molecular Weight
112.210000
Exact Mass
112.125201
InChI
InChI=1S/C8H16/c1-7(2)5-6-8(3)4/h5,8H,6H2,1-4H3
InChIKey
VFZIUYUUQFYZBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
2
Molar refractivity
38.89
TPSA
0.0000

LogP / Solubility

WLOGP
3
MLOGP
2.63
XLogP3
3.5
Consensus LogP
3.04
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-1.28

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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