2-Benzylideneoctanal
PubChem CID: 7585
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| Compound Synonyms | alpha-Hexylcinnamaldehyde, 101-86-0, 2-Benzylideneoctanal, 2-(Phenylmethylidene)octanal, Octanal, 2-(phenylmethylene)-, 2-(Phenylmethylene)octanal, .alpha.-Hexylcinnamaldehyde, hexyl cinnamaldehyde, a-hexylcinnamaldehyde, DTXSID4026684, alpha-hexyl-cinnamaidehyde, alpha-hexyl-cinnamaldehyde, alpha-n-hexyl cinnamaldehyde, SCHEMBL113171, CHEMBL3183766, AKOS028108454, NCGC00247907-01, NS00002490 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05412 |
| Iupac Name | 2-benzylideneoctanal |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUUHFMWKWLOQMM-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.841 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.043 |
| Compound Name | 2-Benzylideneoctanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0081088000000005 |
| Inchi | InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3 |
| Smiles | CCCCCCC(=CC1=CC=CC=C1)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all