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CAS 19620-33-8 ethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)propanoate molecular structure lightbox
CAS RN: 19620-33-8

ethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)propanoate

  • Product code: SSC-092695
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 19620-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

19620-33-8 / ethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)propanoate

Standard CAS: 19620-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19620-33-8
Multi CAS
No
Molecular Formula
C13H20O4
Molecular Weight
240.290000
Exact Mass
240.136159
SMILES
CCOC(=O)C(=C1CCC2(CC1)OCCO2)C
InChI
InChI=1S/C13H20O4/c1-3-15-12(14)10(2)11-4-6-13(7-5-11)16-8-9-17-13/h3-9H2,1-2H3
InChIKey
LNZFOEZRSXUJFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
62.44
TPSA
44.76

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
1.4
Consensus LogP
1.84
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.64

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
2.5

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