2,4,7,9-TETRAMETHYL-5-DECYNE-4,7-DIOL ETHYLENE OXIDE ADDUCT
General Information
| Mainterm | 2,4,7,9-TETRAMETHYL-5-DECYNE-4,7-DIOL ETHYLENE OXIDE ADDUCT |
| CAS Reg.No.(or other ID) | 9014-85-1 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16213030 |
| IUPAC Name | ethane-1,2-diol;2,4,7,9-tetramethyldec-5-yne-4,7-diol |
| InChI | InChI=1S/C14H26O2.C2H6O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;3-1-2-4/h11-12,15-16H,9-10H2,1-6H3;3-4H,1-2H2 |
| InChI Key | SUHUKEQAOUOUJO-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(C)(C#CC(C)(CC(C)C)O)O.C(CO)O |
| Molecular Formula | C16H32O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 288.428 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 262.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A D U S g g A I C A A A A A g B A E A A A A A g A A A A A A A A A A A A A A A A B E A I A A A A A Q A A E A A A B A A A A A A A M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 80.9 |
| Monoisotopic Mass | 288.23 |
| Exact Mass | 288.23 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem