(3,5-Diacetyloxy-4-hexadecanoylphenyl) acetate
PubChem CID: 163086893
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| Topological Polar Surface Area | 96.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,5-diacetyloxy-4-hexadecanoylphenyl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C28H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBFMGKNSKXNKCP-UHFFFAOYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -5.765 |
| Rotatable Bond Count | 21.0 |
| Logd | 3.916 |
| Compound Name | (3,5-Diacetyloxy-4-hexadecanoylphenyl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.782506542857144 |
| Inchi | InChI=1S/C28H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)28-26(34-22(3)30)19-24(33-21(2)29)20-27(28)35-23(4)31/h19-20H,5-18H2,1-4H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)C1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients