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CAS 1262769-43-6 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione molecular structure lightbox
CAS RN: 1262769-43-6

5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251212 10g In stock Shanghai Inquiry
Batchno.20260102 1g In stock Shanghai Inquiry
Batchno.20250822 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250906 5g In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS1262769-43-6
  • Purity/Analytical Methods: >99.0%
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1262769-43-6 / 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione

Standard CAS: 1262769-43-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1262769-43-6
Multi CAS
No
Molecular Formula
C13H20O3
Molecular Weight
224.300000
Exact Mass
224.141245
SMILES
CC(C)CC(=O)C1C(=O)CC(CC1=O)(C)C
InChI
InChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,12H,5-7H2,1-4H3
InChIKey
HNPWTDUZIXAJSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
60.98
TPSA
51.21

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2
Consensus LogP
2.03
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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