3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]phenol
PubChem CID: 5373218
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| Compound Synonyms | 64432-04-8, Grifolin monomethyl ether, 3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]phenol, 3-methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenol, 3-Methoxy-5-methyl-2-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)phenol, OJJOUHFECGXRFJ-NWLVNBMCSA-N, starbld0005553, DTXSID201138797, AKOS040761804, Phenol, 3-methoxy-5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-, 3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]phenol, 3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]phenol # |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C23H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJJOUHFECGXRFJ-NWLVNBMCSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -5.415 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.162 |
| Compound Name | 3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.297442600000001 |
| Inchi | InChI=1S/C23H34O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-22(24)15-20(5)16-23(21)25-6/h9,11,13,15-16,24H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+ |
| Smiles | CC1=CC(=C(C(=C1)OC)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients