2-(3-Isopropyl-4-methyl-pent-3-en-1-ynyl)-2-methyl-cyclobutanone
PubChem CID: 590280
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| Compound Synonyms | RLMQWGSUQMGDGC-UHFFFAOYSA-N, 2-(3-Isopropyl-4-methyl-pent-3-en-1-ynyl)-2-methyl-cyclobutanone, 2-(3-Isopropyl-4-methyl-3-penten-1-ynyl)-2-methylcyclobutanone #, 2-(3-isopropyl-4-methyl-pent-3-en-1-ynyl)-2-methylcyclobutanone |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-2-(4-methyl-3-propan-2-ylpent-3-en-1-ynyl)cyclobutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C14H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLMQWGSUQMGDGC-UHFFFAOYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.338 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.517 |
| Compound Name | 2-(3-Isopropyl-4-methyl-pent-3-en-1-ynyl)-2-methyl-cyclobutanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 204.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4851405999999994 |
| Inchi | InChI=1S/C14H20O/c1-10(2)12(11(3)4)6-8-14(5)9-7-13(14)15/h10H,7,9H2,1-5H3 |
| Smiles | CC(C)C(=C(C)C)C#CC1(CCC1=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients