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CAS 102540-71-6 Ethyl 2,4-dioxooctanoate molecular structure lightbox
CAS RN: 102540-71-6

Ethyl 2,4-dioxooctanoate

  • Product code: SSC-003782
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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 102540-71-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

102540-71-6 / ethyl 2,4-dioxooctanoate

Ethyl 2,4-dioxooctanoate | DTXSID60451271 | RefChem:342242

Standard CAS: 102540-71-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102540-71-6
Multi CAS
No
Molecular Formula
C10H16O4
Molecular Weight
200.230000
Exact Mass
200.104859
SMILES
CCCCC(=O)CC(=O)C(=O)OCC
InChI
InChI=1S/C10H16O4/c1-3-5-6-8(11)7-9(12)10(13)14-4-2/h3-7H2,1-2H3
InChIKey
XVWFJKVWKCCZME-UHFFFAOYSA-N
Synonyms
Ethyl 2,4-dioxooctanoate DTXSID60451271 RefChem:342242 DTXCID50402090 Ethyl2,4-dioxooctanoate

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
50.79
TPSA
60.44

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.6
Consensus LogP
1.33
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-3.04

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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