1-methyl-2-oxo-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-3H-azulene-4-carbaldehyde
PubChem CID: 15478916
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-oxo-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-3H-azulene-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIQKUIKVCRGNBQ-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.314 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.697 |
| Compound Name | 1-methyl-2-oxo-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-3H-azulene-4-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4274033999999998 |
| Inchi | InChI=1S/C15H18O2/c1-9(2)11-4-5-12(8-16)14-7-15(17)10(3)13(14)6-11/h8,11H,1,4-7H2,2-3H3 |
| Smiles | CC1=C2CC(CCC(=C2CC1=O)C=O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients