4-[Acetyloxy-methyl]benzaldehyde
PubChem CID: 539585
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| Compound Synonyms | 4-[acetyloxy-methyl]benzaldehyde, 54549-74-5, Benzaldehyde, 4-[(acetyloxy)methyl]-, 4-Formylbenzyl acetate #, 4-Acetoxymethylbenzaldehyde, SCHEMBL3082528, Acetic acid 4-formylbenzyl ester, DTXSID20337183, DB-318540 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=Ccccccc6))COC=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-formylphenyl)methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JWHGCTVSBCLLCJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-formylbenzyl acetate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, cC=O |
| Compound Name | 4-[Acetyloxy-methyl]benzaldehyde |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H10O3/c1-8(12)13-7-10-4-2-9(6-11)3-5-10/h2-6H,7H2,1H3 |
| Smiles | CC(=O)OCC1=CC=C(C=C1)C=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Azoricum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698457 - 2. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698457