Methyl 4,7,10-hexadecatrienoate
PubChem CID: 5365638
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| Compound Synonyms | 17364-31-7, 4,7,10-Hexadecatrienoic acid methyl ester, methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate, METHYL 4,7,10-HEXADECATRIENOATE, 4,7,10-Hexadecatrienoic acid, methyl ester, QXIXLIQMMRFWPB-SPOHZTNBSA-N, Methyl (4E,7E,10E)-4,7,10-hexadecatrienoate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C17H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXIXLIQMMRFWPB-SPOHZTNBSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -5.344 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.322 |
| Compound Name | Methyl 4,7,10-hexadecatrienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.0389358 |
| Inchi | InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h7-8,10-11,13-14H,3-6,9,12,15-16H2,1-2H3/b8-7+,11-10+,14-13+ |
| Smiles | CCCCC/C=C/C/C=C/C/C=C/CCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients