| CAS Number | 101268-55-7 |
| Catalog Number | AG00043Q(AGN-PC-0JCM0P) |
| Chemical Name | Diethyl 2-allyl-2-(prop-2-ynyl)malonate |
| IUPAC Name | diethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate |
| InChI | InChI=1S/C13H18O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h1,6H,2,7-10H2,3-4H3 |
| InChI Key | WTLVSRZNPGZLSM-UHFFFAOYSA-N |
| MDL Number | MFCD00845709 |
| Molecular Formula | C13H18O4 |
| Molecular Weight | 238.2796 |
| SMILES | C=CCC(C(=O)OCC)(C(=O)OCC)CC#C |
| Synonyms | diethyl 2-allyl-2-(prop-2-ynyl)malonate,
101268-55-7,
SCHEMBL5820577,
WTLVSRZNPGZLSM-UHFFFAOYSA-N,
ZINC34592010,
Allylpropargylmalonic acid diethyl ester,
Propanedioic acid, 2-(2-propen-1-yl)-2-(2-propyn-1-yl)-, 1,3-diethyl ester,
CID10988319,
Diethyl 2-prop-2-enyl-2-prop-2-ynyl-propanedioate,
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| Complexity | 317 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.283g/mol |
| Monoisotopic Mass | 238.121g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number