4-Hydroxy-4,7-dimethyl-2-(propan-2-yl)naphthalen-1(4h)-one
PubChem CID: 185975
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| Compound Synonyms | 60263-15-2, 4-hydroxy-4,7-dimethyl-2-(propan-2-yl)naphthalen-1(4h)-one, CHEMBL459411, DTXSID30975676, 1(4H)-Naphthalenone, 4-hydroxy-4,7-dimethyl-2-(1-methylethyl)- |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNZCFICJJNMIPR-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.224 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.874 |
| Compound Name | 4-Hydroxy-4,7-dimethyl-2-(propan-2-yl)naphthalen-1(4h)-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2333798705882355 |
| Inchi | InChI=1S/C15H18O2/c1-9(2)12-8-15(4,17)13-6-5-10(3)7-11(13)14(12)16/h5-9,17H,1-4H3 |
| Smiles | CC1=CC2=C(C=C1)C(C=C(C2=O)C(C)C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all