(R)-3,7-Dimethyloct-6-enyl butyrate
PubChem CID: 23616651
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (R)-3,7-Dimethyloct-6-enyl butyrate, 93919-89-2, EINECS 300-074-7, XQPZQXTWYZAXAK-CYBMUJFWSA-N, DTXSID301231362, NS00092149, Butanoic acid, 3,7-dimethyl-6-octenyl ester, (R)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3R)-3,7-dimethyloct-6-enyl] butanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C14H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQPZQXTWYZAXAK-CYBMUJFWSA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (R)-3,7-Dimethyloct-6-enyl butyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.547431999999999 |
| Inchi | InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3/t13-/m1/s1 |
| Smiles | CCCC(=O)OCC[C@H](C)CCC=C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 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 - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients