Selina-4,11-dien-14-al
PubChem CID: 6431309
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| Compound Synonyms | Selina-4,11-dien-14-al, VNYQZKHAWVXJCR-IUODEOHRSA-N, 3-(1,3-Benzodioxol-5-yl)-4-[(2-ethyl-1-piperidinyl)carbonyl]quinoline |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,7R)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNYQZKHAWVXJCR-IUODEOHRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.542 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.007 |
| Compound Name | Selina-4,11-dien-14-al |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6888079999999994 |
| Inchi | InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h10,12H,1,4-9H2,2-3H3/t12-,15-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(CCCC(=C2C1)C=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients