6-Acetyl-2,2-dimethyl-8-(3-methyl-2-butenyl)-2H-1-benzopyran
PubChem CID: 5316601
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| Compound Synonyms | 54963-38-1, 6-Acetyl-2,2-dimethyl-8-(3-methyl-2-butenyl)-2H-1-benzopyran, DB-368967, 6-ACETYL-2,2-DIMETHYL-8-(3-METHYL-2-BUTENYL )-2H-1-BENZOPYRAN |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C18H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFXJDXJXOHZQRD-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.069 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.433 |
| Compound Name | 6-Acetyl-2,2-dimethyl-8-(3-methyl-2-butenyl)-2H-1-benzopyran |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 270.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3501064 |
| Inchi | InChI=1S/C18H22O2/c1-12(2)6-7-14-10-16(13(3)19)11-15-8-9-18(4,5)20-17(14)15/h6,8-11H,7H2,1-5H3 |
| Smiles | CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmos Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients