Litseachromolaevane B
PubChem CID: 44566762
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| Compound Synonyms | LITSEACHROMOLAEVANE B, 3-methyl-2-((Z)-5-oxo-2-propan-2-ylhex-1-enyl)cyclopent-2-en-1-one, 3-methyl-2-[(Z)-5-oxo-2-propan-2-ylhex-1-enyl]cyclopent-2-en-1-one, CHEMBL464962, 543698-83-5 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-2-[(Z)-5-oxo-2-propan-2-ylhex-1-enyl]cyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHMUFLMVZOSQEE-LCYFTJDESA-N |
| Fcsp3 | 0.6 |
| Logs | -3.215 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.716 |
| Compound Name | Litseachromolaevane B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4812018 |
| Inchi | InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h9-10H,5-8H2,1-4H3/b13-9- |
| Smiles | CC1=C(C(=O)CC1)/C=C(/CCC(=O)C)\C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all