1,1-Ethanediol, 1,1-diacetate
PubChem CID: 222536
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| Compound Synonyms | ETHYLIDENE DIACETATE, 542-10-9, 1,1-Ethanediol Diacetate, ethane-1,1-diyl diacetate, 1,1-Diacetoxyethane, Ethylidene acetate, 1,1-Ethanediol, diacetate, 1-acetyloxyethyl acetate, Delrin, KL1S8V6W25, DTXSID1027188, 1,1-Ethanediol, 1,1-diacetate, NSC-8852, Ethylidene di(acetate), MFCD00014980, 1-(Acetyloxy)ethyl acetate, UNII-KL1S8V6W25, NSC 8852, EINECS 208-800-3, 1,1-diacetoxy-ethane, 1,1'-Diacetoxy-ethane, AI3-24218, SCHEMBL987906, 1-(Acetyloxy)ethyl acetate #, DTXCID507188, CHEMBL3187663, ETHYLIDENE DIACETATE [MI], NSC8852, Tox21_200113, AKOS015900230, NCGC00248529-01, NCGC00257667-01, AS-57369, CAS-542-10-9, CS-0206532, NS00032998, D90424, Q15720555, InChI=1/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCOC=O)C)))OC=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-acetyloxyethyl acetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACKALUBLCWJVNB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.881 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.494 |
| Synonyms | Ethylidene diacetic acid, 1-(Acetyloxy)ethyl acetic acid, Delrin homopolymer, Delrin, Polyoxymethylenes, 1,1-ethandiol,diacetate, ethylidene diacetate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC(C)OC(C)=O |
| Compound Name | 1,1-Ethanediol, 1,1-diacetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 146.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.8222803999999999 |
| Inchi | InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3 |
| Smiles | CC(OC(=O)C)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acylals |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643322 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1329670 - 7. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643322