4-((1R,4S)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl)butan-2-one
PubChem CID: 12097073
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| Compound Synonyms | SCHEMBL14850602, MAIZBVUEICRYMG-ZIAGYGMSSA-N, 4-((1R,4S)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl)butan-2-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(1R,4S)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MAIZBVUEICRYMG-ZIAGYGMSSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.233 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.152 |
| Compound Name | 4-((1R,4S)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl)butan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.802600199999999 |
| Inchi | InChI=1S/C15H26O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14,16H,1,5-10H2,2-4H3/t13-,14-/m1/s1 |
| Smiles | CC(=O)CC[C@@H]1[C@H](CC1(C)C)C(=C)CCCO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Raddeana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aralia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients