Cas no 81677-41-0 (2-Heptenedioic acid, 1-methyl ester, (E)-)
81677-41-0 structure
Product Name:2-Heptenedioic acid, 1-methyl ester, (E)-
CAS No:81677-41-0
MF:C8H11O4
MW:171.170542955399
CID:703409
PubChem ID:71420878
Update Time:2025-04-19
2-Heptenedioic acid, 1-methyl ester, (E)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Heptenedioic acid, 1-methyl ester, (E)-
- 7-methoxy-7-oxohept-5-enoate
- DTXSID70840056
- 81677-41-0
-
- Inchi： 1S/C8H12O4/c1-12-8(11)6-4-2-3-5-7(9)10/h4,6H,2-3,5H2,1H3,(H,9,10)/p-1
- InChI Key： LXBQEPZOKNNBQF-UHFFFAOYSA-M
- SMILES： O(C)C(C=CCCCC(=O)[O-])=O
Computed Properties
- Exact Mass: 171.06573383g/mol
- Monoisotopic Mass: 171.06573383g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 5
- Complexity: 178
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 1.3
- Topological Polar Surface Area: 66.4?2
2-Heptenedioic acid, 1-methyl ester, (E)- Related Literature
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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Mei Zhang,Jingjing Guo,Tingting Liu,Zhanyu He,Majeed Irfan,Zujin Zhao,Zhuo Zeng J. Mater. Chem. C, 2020,8, 14919-14924
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Xingjie Wu,Linzhu Zhou,Yue Su,Chang-Ming Dong J. Mater. Chem. B, 2016,4, 2142-2152
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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