| CAS Number | 847955-96-8 |
| Catalog Number | AG01A5KM(AGN-PC-0UTXAY) |
| Chemical Name | Ethyl 4-(adamantan-1-yl)-2,4-dioxobutanoate |
| IUPAC Name | ethyl 4-(1-adamantyl)-2,4-dioxobutanoate |
| InChI | InChI=1S/C16H22O4/c1-2-20-15(19)13(17)6-14(18)16-7-10-3-11(8-16)5-12(4-10)9-16/h10-12H,2-9H2,1H3 |
| InChI Key | MATMBKSYNFKHSK-UHFFFAOYSA-N |
| MDL Number | MFCD24842941 |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.3435 |
| SMILES | CCOC(=O)C(=O)CC(=O)C12CC3CC(CC(C3)C2)C1 |
| Synonyms | ethyl 4-(adamantan-1-yl)-2,4-dioxobutanoate,
847955-96-8,
SCHEMBL5029597,
MATMBKSYNFKHSK-UHFFFAOYSA-N,
ZINC19842947,
AKOS000210637,
NE27335,
4-adamantan-1-yl-2,4-dioxo-butyric acid ethyl ester,
|
| Complexity | 410 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.152g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.348g/mol |
| Monoisotopic Mass | 278.152g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 60.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number