(E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid
PubChem CID: 162924924
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPVKVOUUKIDUTL-ZKZSOYRCSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.387 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.728 |
| Compound Name | (E)-5-[(4S,6S)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]-2-methylpent-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7063955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-10(2)13-8-7-12(14(16)9-13)6-4-5-11(3)15(17)18/h5,7,13-14,16H,1,4,6,8-9H2,2-3H3,(H,17,18)/b11-5+/t13-,14-/m0/s1 |
| Smiles | CC(=C)[C@H]1CC=C([C@H](C1)O)CC/C=C(\C)/C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Byrsonima Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lomatia Silaifolia (Plant) Rel Props:Source_db:cmaup_ingredients