Naphthalen-2-yl-acetic acid, 6-hydroxy-6-methyl-cyclodecyl ester
PubChem CID: 588229
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| Compound Synonyms | FLCATKSFGSRDQV-UHFFFAOYSA-N, Naphthalen-2-yl-acetic acid, 6-hydroxy-6-methyl-cyclodecyl ester, 6-Hydroxy-6-methylcyclodecyl 2-naphthylacetate # |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-hydroxy-6-methylcyclodecyl) 2-naphthalen-2-ylacetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C23H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLCATKSFGSRDQV-UHFFFAOYSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -5.715 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.254 |
| Compound Name | Naphthalen-2-yl-acetic acid, 6-hydroxy-6-methyl-cyclodecyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.347053384615384 |
| Inchi | InChI=1S/C23H30O3/c1-23(25)14-6-4-10-21(11-5-7-15-23)26-22(24)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21,25H,4-7,10-11,14-15,17H2,1H3 |
| Smiles | CC1(CCCCC(CCCC1)OC(=O)CC2=CC3=CC=CC=C3C=C2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients