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CAS 1767-98-2 20-methoxy-20-oxooctadecanoic acid molecular structure lightbox
CAS RN: 1767-98-2

20-methoxy-20-oxooctadecanoic acid

  • Product code: SSC-077337
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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: 5g
  • Available purity: ＞97%
  • 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 1767-98-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1767-98-2 / 20-methoxy-20-oxoicosanoic acid

Standard CAS: 1767-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1767-98-2
Multi CAS
No
Molecular Formula
C21H40O4
Molecular Weight
356.500000
Exact Mass
356.292660
SMILES
COC(=O)CCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C21H40O4/c1-25-21(24)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h2-19H2,1H3,(H,22,23)
InChIKey
JFTSFGWNTQTGKX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.9
Rotatable bonds
19
H-bond acceptors
3
H-bond donors
1
Molar refractivity
102.76
TPSA
63.6

LogP / Solubility

WLOGP
6.27
MLOGP
5.53
XLogP3
7.8
Consensus LogP
6.53
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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