(E,2E)-5-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]pent-4-enal
PubChem CID: 11254485
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCCC2CCCCC2)CC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | O=C/C=C/cccccc6))O))))))/C/C=C/cccccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Cinnamaldehydes |
| Scaffold Graph Node Level | C1CCC(CCCCCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E,2E)-5-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]pent-4-enal |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O3 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)CC=Cc1ccccc1 |
| Inchi Key | JULGSMRIWAOCJV-WQTQKZEZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | galanganal |
| Esol Class | Soluble |
| Functional Groups | c/C=C(C)C=O, c/C=C/C, cO |
| Compound Name | (E,2E)-5-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]pent-4-enal |
| Exact Mass | 280.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H16O3/c19-13-16(12-15-6-10-18(21)11-7-15)3-1-2-14-4-8-17(20)9-5-14/h1-2,4-13,20-21H,3H2/b2-1+,16-12+ |
| Smiles | C1=CC(=CC=C1/C=C/C/C(=C\C2=CC=C(C=C2)O)/C=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:ISBN:9788190648912