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CAS 173481-20-4 2-Propenoic acid, 3-[(2-ethylhexyl)oxy]-3-oxopropyl ester molecular structure lightbox
CAS RN: 173481-20-4

2-Propenoic acid, 3-[(2-ethylhexyl)oxy]-3-oxopropyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250103 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS173481-20-4
  • Purity/Analytical Methods: >99.0%
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173481-20-4 / 2-ethylhexyl 3-prop-2-enoyloxypropanoate

Standard CAS: 173481-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173481-20-4
Multi CAS
No
Molecular Formula
C14H24O4
Molecular Weight
256.340000
Exact Mass
256.167459
SMILES
CCCCC(CC)COC(=O)CCOC(=O)C=C
InChI
InChI=1S/C14H24O4/c1-4-7-8-12(5-2)11-18-14(16)9-10-17-13(15)6-3/h6,12H,3-5,7-11H2,1-2H3
InChIKey
LTAKBNSBIIBIOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.71
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
70.04
TPSA
52.6

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
3.7
Consensus LogP
3.03
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly 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)
-2.25

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
2

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