Neocrotocembranal
PubChem CID: 10827094
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| Compound Synonyms | neocrotocembranal, (1E,5E,9E,11E)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1-carbaldehyde, CHEMBL509049, 244211-78-7 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1E,5E,9E,11E)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQMACIRXDFOOLF-SKTYWBPTSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.213 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.233 |
| Compound Name | Neocrotocembranal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.3946458 |
| Inchi | InChI=1S/C20H30O/c1-16(2)20-13-11-18(4)8-5-7-17(3)9-6-10-19(15-21)12-14-20/h7,10-11,13,15-16H,5-6,8-9,12,14H2,1-4H3/b17-7+,18-11+,19-10+,20-13+ |
| Smiles | C/C/1=C\CC/C(=C/C=C(\CC/C(=C\CC1)/C=O)/C(C)C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Oblongifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all