Pinolenate
PubChem CID: 35027726
Connections displayed (default: 10).
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| Compound Synonyms | pinolenate, (5Z,9Z,12Z)-octadecatri-5,9,12-enoate, (5Z,9Z,12Z)-octadecatri-5,9,12-enoic acid |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z,9Z,12Z)-octadeca-5,9,12-trienoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C18H29O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXQHFNIKBKZGRP-URPRIDOGSA-M |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.06 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.162 |
| Compound Name | Pinolenate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 277.217 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 277.217 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 277.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.168753599999999 |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,14-13- |
| Smiles | CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients