3-(3,4,5-Trimethoxyphenyl)Propan-1-Ol
PubChem CID: 6428843
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| Compound Synonyms | 3-(3,4,5-trimethoxyphenyl)propan-1-ol, 53560-26-2, 3-(3,4,5-TRIMETHOXY-PHENYL)-PROPAN-1-OL, 3-(3,4,5-Trimethoxyphenyl)-1-propanol, 1-Propanol, 3-(3,4,5-trimethoxyphenyl), DTXSID10423867, SCHEMBL2007007, CHEMBL2088632, DTXCID70374705, UDA35624, 3-(3,4,5-trimethoxyphenyl)propanol, 3-(3,4,5-trimethoxyphenyl) propan-1-ol, 3-(3,4,5-trimethoxyphenyl)-propan-1-ol, DB-293531, CS-0355259, EN300-1852042 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4,5-trimethoxyphenyl)propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IBRWTCISGCXHQZ-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.958 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.434 |
| Compound Name | 3-(3,4,5-Trimethoxyphenyl)Propan-1-Ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 226.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0000864 |
| Inchi | InChI=1S/C12H18O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h7-8,13H,4-6H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)CCCO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Acorus Calus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all