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CAS 109578-13-4 2-Acetyl-2-propylvaleric acid methyl ester molecular structure lightbox
CAS RN: 109578-13-4

2-Acetyl-2-propylvaleric acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250125 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS109578-13-4
  • Purity/Analytical Methods: >99.0%
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109578-13-4 / methyl 2-acetyl-2-propylpentanoate

Pentanoic acid, 2-acetyl-2-propyl-, methyl ester | DTXSID70448793 | RefChem:368173

Standard CAS: 109578-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109578-13-4
Multi CAS
No
Molecular Formula
C11H20O3
Molecular Weight
200.270000
Exact Mass
200.141245
SMILES
CCCC(CCC)(C(=O)C)C(=O)OC
InChI
InChI=1S/C11H20O3/c1-5-7-11(8-6-2,9(3)12)10(13)14-4/h5-8H2,1-4H3
InChIKey
NFLFMQZYMDXRQP-UHFFFAOYSA-N
Synonyms
Pentanoic acid, 2-acetyl-2-propyl-, methyl ester DTXSID70448793 RefChem:368173 DTXCID10399614 methyl 2-acetyl-2-propylpentanoate

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.82
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
54.95
TPSA
43.37

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.7
Consensus LogP
2.36
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.62
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)
-2.28

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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