Exocarpic Acid
PubChem CID: 5312684
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| Compound Synonyms | Exocarpic acid, (E)-octadec-13-en-9,11-diynoic acid, 13E-octadecene-9,11-diynoic acid, 13-Octadecene-9,11-diynoic acid, (E)-, E-octadeca-13-ene-9,11-diynoic-acid, Exocarpate, SCHEMBL44849, SCHEMBL5363302, CHEMBL2204412, CHEBI:191240, LMFA01030556, (13e)-octadec-13-en-9,11-diynoic acid, Q55078361 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-octadec-13-en-9,11-diynoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C18H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACHMRCSARDWYGC-AATRIKPKSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.71 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.811 |
| Compound Name | Exocarpic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.592004799999999 |
| Inchi | InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,11-17H2,1H3,(H,19,20)/b6-5+ |
| Smiles | CCCC/C=C/C#CC#CCCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Paralias (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Linum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sassafras Tzumu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all