Oxalic acid, allyl nonyl ester
PubChem CID: 6420231
Connections displayed (default: 10).
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| Compound Synonyms | Oxalic acid, allyl nonyl ester, oxalic acid allyl nonyl ester, QSPL 020, OBTRGHJXSNHSHW-UHFFFAOYSA-N, nonyl prop-2-en-1-yl ethanedioate |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-nonyl 2-O-prop-2-enyl oxalate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C14H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBTRGHJXSNHSHW-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.582 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.982 |
| Compound Name | Oxalic acid, allyl nonyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.339 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7213203999999993 |
| Inchi | InChI=1S/C14H24O4/c1-3-5-6-7-8-9-10-12-18-14(16)13(15)17-11-4-2/h4H,2-3,5-12H2,1H3 |
| Smiles | CCCCCCCCCOC(=O)C(=O)OCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients