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CAS 42588-57-8 3-ETHOXYMETHACROLEIN molecular structure lightbox
CAS RN: 42588-57-8

3-ETHOXYMETHACROLEIN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250906 1g / 5g Out of stock 1 business days Inquiry
  • Product code: starshine_CAS42588-57-8
  • Purity/Analytical Methods: >99.0%
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42588-57-8 / 3-ethoxy-2-methylprop-2-enal

Standard CAS: 42588-57-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42588-57-8
Multi CAS
Yes
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c1-3-8-5-6(2)4-7/h4-5H,3H2,1-2H3
InChIKey
KDOAHVPFGIYCEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
31.45
TPSA
26.3

LogP / Solubility

WLOGP
1.13
MLOGP
0.98
XLogP3
0.7
Consensus LogP
0.94
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-2.62

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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