2-Methyl-5-pentadecylbenzene-1,3-diol
PubChem CID: 177782
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| Compound Synonyms | 16737-82-9, 2-methyl-5-pentadecylbenzene-1,3-diol, methyl-5-pentadecylresorcinol, CHEMBL470557, SCHEMBL6577689, DTXSID50937312, 1,3-Benzenediol, 2-methyl-5-pentadecyl- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-pentadecylbenzene-1,3-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 9.4 |
| Is Pains | False |
| Molecular Formula | C22H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKJGZUZQKDSBSN-UHFFFAOYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 14.0 |
| Compound Name | 2-Methyl-5-pentadecylbenzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.287 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 334.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 334.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.103472799999999 |
| Inchi | InChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h17-18,23-24H,3-16H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aronia Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Mexiae (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Discaria Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Justicia Hayatai (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pyrostegia Venusta (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viscaria Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients