| CAS Number | 1113001-76-5 |
| Catalog Number | AG00HC4W(AGN-PC-0WCKN0) |
| Chemical Name | Bicyclo[1.1.1]pentane-1-acetic acid, 3-carboxy-, 1-(1,1-dimethylethyl) ester |
| IUPAC Name | 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid |
| InChI | InChI=1S/C12H18O4/c1-10(2,3)16-8(13)4-11-5-12(6-11,7-11)9(14)15/h4-7H2,1-3H3,(H,14,15) |
| InChI Key | KRVGWJDDWNGIED-UHFFFAOYSA-N |
| MDL Number | MFCD27987017 |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.2689 |
| SMILES | C(C(=O)OC(C)(C)C)C12CC(C1)(C2)C(=O)O |
| Synonyms | 1113001-76-5,
Bicyclo[1.1.1]pentane-1-acetic acid, 3-carboxy-, 1-(1,1-dimethylethyl) ester,
3-(2-(tert-Butoxy)-2-oxoethyl)bicyclo[1.1.1]pentane-1-carboxylic acid,
3-[2-(TERT-BUTOXY)-2-OXOETHYL]BICYCLO[1.1.1]PENTANE-1-CARBOXYLIC ACID,
SCHEMBL16933128,
MFCD27987017,
ZINC238790011,
SB11727,
OR312460,
CS-0055567,
3-Carboxy-bicyclo[1.1.1]pentane-1-acetic acid 1-(1,1-dimethylethyl) ester,
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid,
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| Complexity | 331 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 226.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 226.272g/mol |
| Monoisotopic Mass | 226.121g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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