[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID: 140471944
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.9 |
| Molecular Formula | C38H68O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWDPHFMXASHCRF-QRODQEMVSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -2.799 |
| Rotatable Bond Count | 28.0 |
| Logd | 7.766 |
| Compound Name | [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.522 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.522 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 556.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -10.813252 |
| Inchi | InChI=1S/C38H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h8-9,11-12,14-15,32,34-36H,7,10,13,16-31,33H2,1-6H3/b9-8-,12-11-,15-14-,37-32+/t35-,36-/m1/s1 |
| Smiles | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Byrsonima Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lomatia Silaifolia (Plant) Rel Props:Source_db:cmaup_ingredients