Octane
PubChem CID: 45489598
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL167309 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octane, phthalic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C24H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOMCCJKPTKZUNH-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.234 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.761 |
| Compound Name | Octane, phthalic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.6 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.845966628571429 |
| Inchi | InChI=1S/C8H6O4.2C8H18/c9-7(10)5-3-1-2-4-6(5)8(11)12, 2*1-3-5-7-8-6-4-2/h1-4H,(H,9,10)(H,11,12), 2*3-8H2,1-2H3 |
| Smiles | CCCCCCCC.CCCCCCCC.C1=CC=C(C(=C1)C(=O)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients