8-Methylnonanoic acid (E)-3-(3-methoxy-4-hydroxyphenyl)-2-propenyl ester
PubChem CID: 17754750
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| Compound Synonyms | coniferyl 8-methylnonanoate, 8-Methylnonanoic acid (E)-3-(3-methoxy-4-hydroxyphenyl)-2-propenyl ester, [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] 8-methylnonanoate |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] 8-methylnonanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPGLKHMQOVOUKA-CSKARUKUSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.116 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.819 |
| Compound Name | 8-Methylnonanoic acid (E)-3-(3-methoxy-4-hydroxyphenyl)-2-propenyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.1811272 |
| Inchi | InChI=1S/C20H30O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h8,10,12-13,15-16,21H,4-7,9,11,14H2,1-3H3/b10-8+ |
| Smiles | CC(C)CCCCCCC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients