| CAS Number | 1951439-96-5 |
| Catalog Number | AG00I379(AGN-PC-0WQZWW) |
| Chemical Name | Di(4-carboxymethyl)benzyl ether |
| IUPAC Name | 2-[4-[[4-(carboxymethyl)phenyl]methoxymethyl]phenyl]acetic acid |
| InChI | InChI=1S/C18H18O5/c19-17(20)9-13-1-5-15(6-2-13)11-23-12-16-7-3-14(4-8-16)10-18(21)22/h1-8H,9-12H2,(H,19,20)(H,21,22) |
| InChI Key | XHTBGKWWMRINLH-UHFFFAOYSA-N |
| MDL Number | MFCD30182405 |
| Molecular Formula | C18H18O5 |
| Molecular Weight | 314.3325 |
| SMILES | OC(=O)Cc1ccc(cc1)COCc1ccc(cc1)CC(=O)O |
| Synonyms | Di(4-carboxymethyl)benzyl ether,
1951439-96-5,
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| Complexity | 343 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.337g/mol |
| Monoisotopic Mass | 314.115g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 83.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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