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CAS 17804-59-0 3,3-Dimethylpentanedioic acid diethyl ester molecular structure lightbox
CAS RN: 17804-59-0

3,3-Dimethylpentanedioic acid diethyl ester

  • Product code: SSC-078068
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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 17804-59-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

17804-59-0 / diethyl 3,3-dimethylpentanedioate

Standard CAS: 17804-59-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17804-59-0
Multi CAS
No
Molecular Formula
C11H20O4
Molecular Weight
216.270000
Exact Mass
216.136159
SMILES
CCOC(=O)CC(C)(C)CC(=O)OCC
InChI
InChI=1S/C11H20O4/c1-5-14-9(12)7-11(3,4)8-10(13)15-6-2/h5-8H2,1-4H3
InChIKey
WKLBAFKOKJVNMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
56.28
TPSA
52.6

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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