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CAS 117241-25-5 3′,4′-(DIDODECYLOXY)BENZALDEHYDE molecular structure lightbox
CAS RN: 117241-25-5

3′,4′-(DIDODECYLOXY)BENZALDEHYDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250711 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS117241-25-5
  • Purity/Analytical Methods: >99.0%
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117241-25-5 / 3,4-didodecoxybenzaldehyde

3,4-bis(dodecyloxy)benzaldehyde | 3,4-didodecoxybenzaldehyde | 3',4'-(Didodecyloxy)benzaldehyde

Standard CAS: 117241-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117241-25-5
Multi CAS
No
Molecular Formula
C31H54O3
Molecular Weight
474.800000
Exact Mass
474.407296
SMILES
CCCCCCCCCCCCOC1=C(C=C(C=C1)C=O)OCCCCCCCCCCCC
InChI
InChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-21-25-33-30-24-23-29(28-32)27-31(30)34-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26H2,1-2H3
InChIKey
DCCUOJMQKCHYDO-UHFFFAOYSA-N
Synonyms
3,4-bis(dodecyloxy)benzaldehyde 3,4-didodecoxybenzaldehyde 3',4'-(Didodecyloxy)benzaldehyde Benzaldehyde, 3,4-bis(dodecyloxy)- MFCD00216914

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
25
H-bond acceptors
3
Molar refractivity
146.51
TPSA
35.53

LogP / Solubility

WLOGP
10.1
MLOGP
8.92
XLogP3
12.5
Consensus LogP
10.51
Log S (ESOL)
-7.63
Class (ESOL)
Insoluble
Log S (Ali)
-10.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.13
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)
1.55

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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