| CAS Number | 55703-81-6 |
| Catalog Number | AG00DJEB(AGN-PC-03C9MC) |
| Chemical Name | 4-Isopropyl-3,5-dimethoxybenzoic acid |
| IUPAC Name | 3,5-dimethoxy-4-propan-2-ylbenzoic acid |
| InChI | InChI=1S/C12H16O4/c1-7(2)11-9(15-3)5-8(12(13)14)6-10(11)16-4/h5-7H,1-4H3,(H,13,14) |
| InChI Key | XMENJIQNZZREBQ-UHFFFAOYSA-N |
| MDL Number | MFCD24842976 |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.2530 |
| SMILES | C(C)(C)C1=C(C=C(C(=O)O)C=C1OC)OC |
| Synonyms | 3,5-dimethoxy-4-(propan-2-yl)benzoic acid,
55703-81-6,
4-isopropyl-3,5-dimethoxybenzoic acid,
SCHEMBL4576605,
ZINC95347853,
AKOS033493632,
MCULE-7636558643,
NE25351,
Z1642061349,
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| Complexity | 225 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.256g/mol |
| Monoisotopic Mass | 224.105g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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