Germacra-1(10),4,11(13)-trien-12-al
PubChem CID: 25245391
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| Compound Synonyms | germacra-1(10),4,11(13)-trien-12-al, 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enal, 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]acrylaldehyde, SCHEMBL4998564, CHEBI:62091, DTXSID601156969, 88719-08-8, C19677, Q27131594, (1R,3E,7E)-4,8-Dimethyl-I+/--methylene-3,7-cyclodecadiene-1-acetaldehyde |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXUADEXBLHHYAJ-KGSGWQTPSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.755 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.771 |
| Compound Name | Germacra-1(10),4,11(13)-trien-12-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 | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1281079999999997 |
| Inchi | InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C=O)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients