Ethyl pentacosanoate
PubChem CID: 3015448
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| Compound Synonyms | Ethyl pentacosanoate, 29030-80-6, EINECS 249-378-0, Pentacosanoic acid, ethyl ester, DTXSID90183275, SCHEMBL3503372, DTXCID00105766, NS00028603, 249-378-0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl pentacosanoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.7 |
| Molecular Formula | C27H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZLJOMXKSSFKNU-UHFFFAOYSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -7.48 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.831 |
| Compound Name | Ethyl pentacosanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.769007400000001 |
| Inchi | InChI=1S/C27H54O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-4-2/h3-26H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients