methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate
PubChem CID: 163016360
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | CBNQQLLPVQBVAM-MRHLJLSQSA-N |
| Fcsp3 | 0.5625 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.5605691999999993 |
| Inchi | InChI=1S/C16H24O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-10,12,15H,5,7,11H2,1-4H3/b13-6+/t15-/m1/s1 |
| Smiles | CC(C)[C@H]1CC=C(C=C1)CC/C=C(\C)/C(=O)OC |
| Xlogp | 4.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C16H24O2 |
- 1. Outgoing r'ship
FOUND_INto/from Stachytarpheta Jamaicensis (Plant) Rel Props:Source_db:cmaup_ingredients