Methyl nidorellaurinate
PubChem CID: 163184526
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| Compound Synonyms | Methyl nidorellaurinate, Methyl (2E)-2-methyl-5-(4-(propan-2-yl)phenyl)pent-2-enoic acid, Methyl (2E)-2-methyl-5-[4-(propan-2-yl)phenyl]pent-2-enoic acid, methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate, 70387-31-4 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C16H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ARJQDAMXWKRPTE-AWNIVKPZSA-N |
| Fcsp3 | 0.4375 |
| Logs | -4.927 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.348 |
| Compound Name | Methyl nidorellaurinate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.920736666666666 |
| Inchi | InChI=1S/C16H22O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-12H,5,7H2,1-4H3/b13-6+ |
| Smiles | CC(C)C1=CC=C(C=C1)CC/C=C(\C)/C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stachytarpheta Jamaicensis (Plant) Rel Props:Source_db:cmaup_ingredients