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CAS 676-22-2 TRANS,TRANS,TRANS-1,5,9-CYCLODODECATRIENE molecular structure lightbox
CAS RN: 676-22-2

TRANS,TRANS,TRANS-1,5,9-CYCLODODECATRIENE

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  • Product code: starshine_CAS676-22-2
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676-22-2 / cyclododeca-1,5,9-triene

Standard CAS: 676-22-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
676-22-2
Multi CAS
Yes
Molecular Formula
C12H18
Molecular Weight
162.270000
Exact Mass
162.140851
InChI
InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2
InChIKey
ZOLLIQAKMYWTBR-UHFFFAOYSA-N

Physical Properties

Melting Point
-0.4 °F (USCG, 1999) -17 °C
Boiling Point
447.8 °F at 760 mmHg (USCG, 1999) 240 °C at 101.3 kPa
Density
0.8925 (USCG, 1999) - Less dense than water; will float 0.89 at 20 °C/20 °C Density: 0.84 g/cu cm at 100 °C
Physical Description
1,5,9-cyclododecatriene appears as a colorless liquid. Toxic by skin absorption and ingestion and irritating to skin and eyes. Used to make other chemicals. Colorless liquid; [CAMEO] Very faintly yellow clear liquid
Appearance
Colorless Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.5
Molar refractivity
55.12
TPSA
0.0000

LogP / Solubility

WLOGP
4.01
MLOGP
3.52
XLogP3
4.5
Consensus LogP
4.01
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
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)
-0.86

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
3

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