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CAS 14850-22-7 cis-3-Octene molecular structure lightbox
CAS RN: 14850-22-7

cis-3-Octene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250630 1ml In stock Shanghai, Hebei Inquiry
  • Product code: ICTO0133
  • Purity/Analytical Methods: >98.0%(GC)
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14850-22-7 / (Z)-oct-3-ene

Standard CAS: 14850-22-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14850-22-7
Multi CAS
No
Molecular Formula
C8H16
Molecular Weight
112.210000
Exact Mass
112.125201
SMILES
CCCC/C=C\CC
InChI
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5-
InChIKey
YCTDZYMMFQCTEO-ALCCZGGFSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
4
Molar refractivity
38.96
TPSA
0.0000

LogP / Solubility

WLOGP
3.14
MLOGP
2.76
XLogP3
3.6
Consensus LogP
3.17
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.48
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)
-1.17

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

Safety & Transport

Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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