Typhic acid
PubChem CID: 54695503
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| Compound Synonyms | Typhic acid, 112365-93-2, 1,3-Naphthalenedicarboxylic acid, 5-(2-carboxy-1-hydroxyethenyl)-3,4-dihydro-, 3-butyl ester, (Z)- |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-butan-2-yloxycarbonyl-8-[(Z)-2-carboxy-1-hydroxyethenyl]-1,2-dihydronaphthalene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFLVTPZFSFAHSE-SXGWCWSVSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.207 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.66 |
| Compound Name | Typhic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7234136307692314 |
| Inchi | InChI=1S/C19H20O7/c1-3-10(2)26-19(25)15-8-11(18(23)24)7-14-12(15)5-4-6-13(14)16(20)9-17(21)22/h4-6,8-11,20H,3,7H2,1-2H3,(H,21,22)(H,23,24)/b16-9- |
| Smiles | CCC(C)OC(=O)C1=CC(CC2=C1C=CC=C2/C(=C/C(=O)O)/O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients