Cas no 94771-79-6 (2-Thiophenebutanoic acid, 5-(1-oxodocosyl)-, ethyl ester)
94771-79-6 structure
Product Name:2-Thiophenebutanoic acid, 5-(1-oxodocosyl)-, ethyl ester
CAS No:94771-79-6
MF:C32H56O3S
MW:520.850249290466
CID:2818346
Update Time:2023-08-07
2-Thiophenebutanoic acid, 5-(1-oxodocosyl)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
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- 2-Thiophenebutanoic acid, 5-(1-oxodocosyl)-, ethyl ester
- Ethyl 4-(5-docosanoylthiophen-2-yl)butanoate
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- Inchi： 1S/C32H56O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(33)31-28-27-29(36-31)24-23-26-32(34)35-4-2/h27-28H,3-26H2,1-2H3
- InChI Key： SFLMJVYHDPPVRZ-UHFFFAOYSA-N
- SMILES： S1C(=CC=C1C(CCCCCCCCCCCCCCCCCCCCC)=O)CCCC(=O)OCC
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 36
- Rotatable Bond Count: 27
- Complexity: 522
- XLogP3: 13
- Topological Polar Surface Area: 71.6
2-Thiophenebutanoic acid, 5-(1-oxodocosyl)-, ethyl ester Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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