Cas no 760175-74-4 (Bicyclo[3.1.0]hexane-2-carboxylicacid, 2-methyl-5-(1-methylethyl)-3-oxo-, (1S,2S,5S)-)
![Bicyclo[3.1.0]hexane-2-carboxylicacid, 2-methyl-5-(1-methylethyl)-3-oxo-, (1S,2S,5S)- structure](https://ossimg.kuujia.com/scimg/760500/760175-74-4x500.png)
760175-74-4 structure
Product Name:Bicyclo[3.1.0]hexane-2-carboxylicacid, 2-methyl-5-(1-methylethyl)-3-oxo-, (1S,2S,5S)-
CAS No:760175-74-4
MF:C11H16O3
MW:196.242943763733
CID:549822
PubChem ID:45098831
Update Time:2025-04-19
Bicyclo[3.1.0]hexane-2-carboxylicacid, 2-methyl-5-(1-methylethyl)-3-oxo-, (1S,2S,5S)- Chemical and Physical Properties
Names and Identifiers
-
- Bicyclo[3.1.0]hexane-2-carboxylicacid, 2-methyl-5-(1-methylethyl)-3-oxo-, (1S,2S,5S)-
- a-Thujone-4-carboxylic acid
- (1S,4S,5S)-4-methyl-3-oxo-1-propan-2-ylbicyclo[3.1.0]hexane-4-carboxylic acid
- Bicyclo[3.1.0]hexane-2-carboxylic acid, 2-methyl-5-(1-methylethyl)-3-oxo-, (1S,2S,5S)- (9CI)
- 760175-74-4
- DTXSID30667741
- (1S,2S,5S)-2-Methyl-3-oxo-5-(propan-2-yl)bicyclo[3.1.0]hexane-2-carboxylic acid
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- Inchi： 1S/C11H16O3/c1-6(2)11-4-7(11)10(3,9(13)14)8(12)5-11/h6-7H,4-5H2,1-3H3,(H,13,14)/t7-,10+,11+/m1/s1
- InChI Key： OJLFFWFIPAARIR-GGVZMXCHSA-N
- SMILES： O=C1C[C@]2(C(C)C)C[C@@H]2[C@@]1(C(=O)O)C
Computed Properties
- Exact Mass: 196.10998
- Monoisotopic Mass: 196.11
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 321
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 2
- XLogP3: 2.4
- Topological Polar Surface Area: 54.4A^2
Experimental Properties
- PSA: 54.37
Bicyclo[3.1.0]hexane-2-carboxylicacid, 2-methyl-5-(1-methylethyl)-3-oxo-, (1S,2S,5S)- Related Literature
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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Ying Li,Weirong Yao,Yunfei Xie,Renjun Pei RSC Adv., 2015,5, 98724-98729
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Mei-Yu Xu,Ya-Ting Wang,Qing-Ling Ni,Zi-Hao Zhang,Guang-Ming Liang,Liu-Cheng Gui Dalton Trans., 2016,45, 4993-4997
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Patricia A. A. M. Vaz,Jo?o Rocha,Artur M. S. Silva New J. Chem., 2016,40, 8198-8201
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