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CAS 117241-32-4 3,4,5-Tris(dodecyloxy)benzaldehyde molecular structure lightbox
CAS RN: 117241-32-4

3,4,5-Tris(dodecyloxy)benzaldehyde

  • Product code: SSC-017114
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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 117241-32-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

117241-32-4 / 3,4,5-tridodecoxybenzaldehyde

3,4,5-tris(dodecyloxy)benzaldehyde | 3,4,5-tridodecoxybenzaldehyde | Benzaldehyde, 3,4,5-tris(dodecyloxy)-

Standard CAS: 117241-32-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117241-32-4
Multi CAS
No
Molecular Formula
C43H78O4
Molecular Weight
659.100000
Exact Mass
658.590011
SMILES
CCCCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=O
InChI
InChI=1S/C43H78O4/c1-4-7-10-13-16-19-22-25-28-31-34-45-41-37-40(39-44)38-42(46-35-32-29-26-23-20-17-14-11-8-5-2)43(41)47-36-33-30-27-24-21-18-15-12-9-6-3/h37-39H,4-36H2,1-3H3
InChIKey
ABDPYSIFPMBTOS-UHFFFAOYSA-N
Synonyms
3,4,5-tris(dodecyloxy)benzaldehyde 3,4,5-tridodecoxybenzaldehyde Benzaldehyde, 3,4,5-tris(dodecyloxy)- MFCD29917550 SCHEMBL1201058

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.84
Rotatable bonds
37
H-bond acceptors
4
Molar refractivity
203.85
TPSA
44.76

LogP / Solubility

WLOGP
14.4
MLOGP
12.73
XLogP3
18
Consensus LogP
15.04
Log S (ESOL)
-10.65
Class (ESOL)
Insoluble
Log S (Ali)
-15.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.33
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)
3.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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