1,6-Hexanediol, 1,6-diacetate
PubChem CID: 80356
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| Compound Synonyms | 1,6-Diacetoxyhexane, 6222-17-9, 1,6-Hexanediol diacetate, Hexylene glycol diacetate, 1,6-Hexanediol, diacetate, 6-acetyloxyhexyl acetate, 1,6-Dihydroxyhexane diacetate, 1,6-Hexanediol, 1,6-diacetate, NSC 67922, BRN 1775803, AI3-06316, DTXSID10884237, 4-02-00-00228 (Beilstein Handbook Reference), hexane-1,6-diyl diacetate, Hexamethylene Diacetate, 6-(Acetyloxy)hexyl acetate, NCIOpen2_003271, SCHEMBL273326, 6-(Acetyloxy)hexyl acetate #, DTXCID001023691, NSC67922, MFCD00191655, NSC-67922, AKOS024348847, BS-51029, CS-0199186, H0832, E78131 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CC=O)OCCCCCCOC=O)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-acetyloxyhexyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O4 |
| Inchi Key | ZMFWEWMHABZQNB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 1,6-diacetoxyhexanet |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1,6-Hexanediol, 1,6-diacetate |
| Exact Mass | 202.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 202.25 |
| 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/C10H18O4/c1-9(11)13-7-5-3-4-6-8-14-10(2)12/h3-8H2,1-2H3 |
| Smiles | CC(=O)OCCCCCCOC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802