Acetic acid
PubChem CID: 71332910
Connections displayed (default: 10).
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| Compound Synonyms | CDMPNYVFOOFIEA-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CC=O)O.CCCCC=CO |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | acetic acid, hex-1-en-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O3 |
| Inchi Key | CDMPNYVFOOFIEA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (z)-hexen-1-ol acetate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=CO |
| Compound Name | Acetic acid, hex-1-en-1-ol |
| Exact Mass | 160.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.21 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H12O.C2H4O2/c1-2-3-4-5-6-7, 1-2(3)4/h5-7H,2-4H2,1H3, 1H3,(H,3,4) |
| Smiles | CCCCC=CO.CC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451 - 2. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451