2,3-Di(nonadec-18-en-4-ynoyloxy)propyl nonadec-18-en-4-ynoate
PubChem CID: 44203468
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-di(nonadec-18-en-4-ynoyloxy)propyl nonadec-18-en-4-ynoate |
| Prediction Hob | 0.0 |
| Xlogp | 22.3 |
| Molecular Formula | C60H98O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFLGXLWVCMFBLH-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -7.998 |
| Rotatable Bond Count | 50.0 |
| Logd | 5.991 |
| Compound Name | 2,3-Di(nonadec-18-en-4-ynoyloxy)propyl nonadec-18-en-4-ynoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.736 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.736 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 915.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -16.252115599999993 |
| Inchi | InChI=1S/C60H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h4-6,57H,1-3,7-42,49-56H2 |
| Smiles | C=CCCCCCCCCCCCCC#CCCC(=O)OCC(COC(=O)CCC#CCCCCCCCCCCCCC=C)OC(=O)CCC#CCCCCCCCCCCCCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Steenkampianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eriostemon Brucei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lonicera Korolkowii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pteris Aquilina (Plant) Rel Props:Source_db:cmaup_ingredients