(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
PubChem CID: 11853919
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL2835511 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C30H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJBGYTGFYJLBGT-KEFRQDFBSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.445 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.802 |
| Compound Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 11.0 |
| Esol | -7.581713000000001 |
| Inchi | InChI=1S/C30H36O3/c1-24(15-9-17-26(3)19-11-21-28(5)23-31)13-7-8-14-25(2)16-10-18-27(4)20-12-22-29(6)30(32)33/h7-23H,1-6H3,(H,32,33)/b8-7+,15-9+,16-10+,19-11+,20-12+,24-13+,25-14+,26-17+,27-18+,28-21+,29-22+ |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O)/C=C/C=C(\C)/C=C/C=C(\C)/C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 11.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients