3-Hydroxycitronellic acid
PubChem CID: 92466151
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Hydroxycitronellic acid, CHEBI:204812, (3R)-3-hydroxy-3,7-dimethyloct-6-enoic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-hydroxy-3,7-dimethyloct-6-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C10H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGEHAKLYDDCRJH-SNVBAGLBSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.773 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.991 |
| Compound Name | 3-Hydroxycitronellic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6790561999999998 |
| Inchi | InChI=1S/C10H18O3/c1-8(2)5-4-6-10(3,13)7-9(11)12/h5,13H,4,6-7H2,1-3H3,(H,11,12)/t10-/m1/s1 |
| Smiles | CC(=CCC[C@](C)(CC(=O)O)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bryophyllum Calycinum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all