Phellandral, (S)-
PubChem CID: 11842593
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| Compound Synonyms | l-Phellandral, (-)-Phellandral, Phellandral, (S)-, SY7FR6623K, (S)-(-)-Phellandral, UNII-SY7FR6623K, 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-, (4S)-, 23963-70-4, AEVLWICMAHGAMS-SNVBAGLBSA-N, (4S)-4-propan-2-ylcyclohexene-1-carbaldehyde, Q27289458 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-propan-2-ylcyclohexene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEVLWICMAHGAMS-SNVBAGLBSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.291 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.298 |
| Compound Name | Phellandral, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3465694 |
| Inchi | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3/t10-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC(=CC1)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tilia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients