CAS RN: 1534-27-6
3-DODECANONE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1534-27-6
- Purity/Analytical Methods: >99.0%
1534-27-6 / dodecan-3-one
Basic Information
CAS
1534-27-6
Multi CAS
No
Molecular Formula
C12H24O
Molecular Weight
184.320000
Exact Mass
184.182715
SMILES
CCCCCCCCCC(=O)CC
InChI
InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-11H2,1-2H3
InChIKey
PERIHWAPLOBAJM-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless to yellow liquid or melt
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
1
Molar refractivity
57.91
TPSA
17.07
LogP / Solubility
WLOGP
4.11
MLOGP
3.61
XLogP3
4.6
Consensus LogP
4.11
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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)
-0.93
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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![CAS 1534-35-6 (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1534-35-6.gif)
