Cas no 861772-69-2 (1,3,5-Pentanetricarboxylic acid, 3-acetyl-, 3-ethyl 1,5-dimethyl ester)
861772-69-2 structure
Product Name:1,3,5-Pentanetricarboxylic acid, 3-acetyl-, 3-ethyl 1,5-dimethyl ester
CAS No:861772-69-2
MF:C14H22O7
MW:302.320285320282
CID:1845270
PubChem ID:14911861
Update Time:2025-04-21
1,3,5-Pentanetricarboxylic acid, 3-acetyl-, 3-ethyl 1,5-dimethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,3,5-Pentanetricarboxylic acid, 3-acetyl-, 3-ethyl 1,5-dimethyl ester
- 3-O-ethyl 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
- DTXSID70565292
- 3-ETHYL 1,5-DIMETHYL 3-ACETYLPENTANE-1,3,5-TRICARBOXYLATE
- SCHEMBL24228618
- 861772-69-2
-
- Inchi： 1S/C14H22O7/c1-5-21-13(18)14(10(2)15,8-6-11(16)19-3)9-7-12(17)20-4/h5-9H2,1-4H3
- InChI Key： YZDRUIYOZHJJBE-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C(C)=O)(CCC(=O)OC)CCC(=O)OC)=O
Computed Properties
- Exact Mass: 302.13655304g/mol
- Monoisotopic Mass: 302.13655304g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 21
- Rotatable Bond Count: 12
- Complexity: 380
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.6
- Topological Polar Surface Area: 96?2
1,3,5-Pentanetricarboxylic acid, 3-acetyl-, 3-ethyl 1,5-dimethyl ester Related Literature
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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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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Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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