(R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid
PubChem CID: 21116528
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| Compound Synonyms | 70579-62-3, (R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid, EINECS 274-678-3, CHEMBL3318191, SCHEMBL15598670, SLQVVNFTCYVCPB-MRXNPFEDSA-N, DTXSID301166830, NS00091324, (2R)-2,5-Dihydro-4-methyl-5-oxo-2-tridecyl-3-furancarboxylic acid |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C19H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLQVVNFTCYVCPB-MRXNPFEDSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.641 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.579 |
| Compound Name | (R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.113858199999999 |
| Inchi | InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)/t16-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1C(=C(C(=O)O1)C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calypogeia Integristipula (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cirsium Brevistylum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Desmodium Oxyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vernonia Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all