[email protected]
CAS 110729-26-5 Benzenepropanoic acid,3-(1,1-dimethylethyl)-4-hydroxy-,octadecyl ester molecular structure lightbox
CAS RN: 110729-26-5

Benzenepropanoic acid,3-(1,1-dimethylethyl)-4-hydroxy-,octadecyl ester

Product Availability

Choose a grade to view its available package options.

4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250525 100mg Out of stock Inquiry
Batchno.20250816 250mg Out of stock Inquiry
Batchno.20260519 250mg Out of stock 5-7 business days Inquiry
Batchno.20250828 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS110729-26-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

110729-26-5 / octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate

octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate | DTXSID801016662 | RefChem:1093763

Standard CAS: 110729-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110729-26-5
Multi CAS
No
Molecular Formula
C31H54O3
Molecular Weight
474.800000
Exact Mass
474.407296
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C=C1)O)C(C)(C)C
InChI
InChI=1S/C31H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(33)24-22-27-21-23-29(32)28(26-27)31(2,3)4/h21,23,26,32H,5-20,22,24-25H2,1-4H3
InChIKey
XFBPLFFEZVVMDA-UHFFFAOYSA-N
Synonyms
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate DTXSID801016662 RefChem:1093763 DTXCID801474856 Octadecyl 3-(3-(tert-butyl)-4-hydroxyphenyl)propanoate

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
20
H-bond acceptors
3
H-bond donors
1
Molar refractivity
145.63
TPSA
46.53

LogP / Solubility

WLOGP
9.43
MLOGP
8.33
XLogP3
12.2
Consensus LogP
9.99
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-10.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.97
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)
1.08

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

Customers Also Viewed

Get In Touch

Contact Us