1,7-Bis(4-Hydroxyphenyl)-1-Heptene-3,5-Dione
PubChem CID: 9796708
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| Compound Synonyms | 1,7-bis(4-hydroxyphenyl)-1-heptene-3,5-dione, (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione, CHEMBL489150, SCHEMBL1573466, CHEBI:176668, 259795-67-0 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWUBJLRYWHOLFW-VZUCSPMQSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -2.909 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.339 |
| Compound Name | 1,7-Bis(4-Hydroxyphenyl)-1-Heptene-3,5-Dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.616050756521739 |
| Inchi | InChI=1S/C19H18O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2/b11-5+ |
| Smiles | C1=CC(=CC=C1CCC(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all