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CAS 117241-31-3 3,4,5-Tris(dodecyloxy)benzoic acid molecular structure lightbox
CAS RN: 117241-31-3

3,4,5-Tris(dodecyloxy)benzoic acid

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  • Product code: starshine_CAS117241-31-3
  • Purity/Analytical Methods: >99.0%
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117241-31-3 / 3,4,5-tridodecoxybenzoic acid

3,4,5-tris(dodecyloxy)benzoic acid | RefChem:485788 | 963-193-9

Standard CAS: 117241-31-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117241-31-3
Multi CAS
No
Molecular Formula
C43H78O5
Molecular Weight
675.100000
Exact Mass
674.584926
SMILES
CCCCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCCCC)OCCCCCCCCCCCC)C(=O)O
InChI
InChI=1S/C43H78O5/c1-4-7-10-13-16-19-22-25-28-31-34-46-40-37-39(43(44)45)38-41(47-35-32-29-26-23-20-17-14-11-8-5-2)42(40)48-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3,(H,44,45)
InChIKey
CEJSFFKDFWPORO-UHFFFAOYSA-N
Synonyms
3,4,5-tris(dodecyloxy)benzoic acid RefChem:485788 963-193-9 Benzoic acid, 3,4,5-tris(dodecyloxy)- 3,4,5-tridodecoxybenzoic Acid

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
6
Fraction Csp3
0.84
Rotatable bonds
37
H-bond acceptors
4
H-bond donors
1
Molar refractivity
205.42
TPSA
64.99

LogP / Solubility

WLOGP
14.28
MLOGP
12.63
XLogP3
18.1
Consensus LogP
15
Log S (ESOL)
-10.67
Class (ESOL)
Insoluble
Log S (Ali)
-15.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.34
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)
3.3

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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