1,1-Dibutoxybutane
PubChem CID: 22210
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| Compound Synonyms | 1,1-DIBUTOXYBUTANE, 5921-80-2, Butane, 1,1-dibutoxy-, butyraldehyde dibutyl acetal, Butyraldehyde, dibutyl acetal, DTXSID60207957, Lageracetal, Butane,1,1-dibutoxy-, ButyraldehydeDibutylAcetal, MFCD00561028, BUTANAL DIBUTYL ACETAL, SCHEMBL351162, DTXCID10130448, n-butyraldehyde di-n-butyl acetal, AKOS024390775, B4218, CS-0187334, NS00096260, Q63395647, 805-774-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCOCCCC)))))OCCCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.5 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-dibutoxybutane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQRBJFZKPWPIJD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.549 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.027 |
| Synonyms | 1,1-dibutoxybutane, lageracetal |
| Esol Class | Soluble |
| Functional Groups | COC(C)OC |
| Compound Name | 1,1-Dibutoxybutane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.33 |
| 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 |
| Esol | -2.8599955999999995 |
| Inchi | InChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3 |
| Smiles | CCCCOC(CCC)OCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lactuca Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lactuca Serriola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lactuca Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lagerstroemia Speciosa (Plant) Rel Props:Reference:ISBN:9788172360818