Butanedioic acid, 1-butyl ester
PubChem CID: 78829
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| Compound Synonyms | 4-butoxy-4-oxobutanoic acid, 5150-93-6, Butanedioic acid, monobutyl ester, Succinic acid monobutyl ester, Monobutyl succinate, Succinic acid, butyl ester, Succinic acid, monobutyl ester, Butanedioic acid, 1-butyl ester, BRN 1773450, DTXSID80871114, 3-02-00-01665 (Beilstein Handbook Reference), Butyl succinate, MONO-BUTYLSUCCINATE, Bernsteinsaure-n-butylester, 4-butoxy-4-oxobutanoicacid, SCHEMBL459010, DTXCID80818786, MFCD00462689, AKOS006272794, DB-205973, 610-675-9 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-butoxy-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C8H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGYSYXDNLPNNPW-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.025 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.04 |
| Compound Name | Butanedioic acid, 1-butyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8629656 |
| Inchi | InChI=1S/C8H14O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H2,1H3,(H,9,10) |
| Smiles | CCCCOC(=O)CCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients