Citronellyl octanoate
PubChem CID: 527286
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| Compound Synonyms | Citronellyl octanoate, 72934-05-5, citronellyl caprylate, 3,7-dimethyloct-6-enyl octanoate, Octanoic acid, 3,7-dimethyl-6-octenyl ester, Citronellol caprylate, 3,7-Dimethyloct-6-en-1-yl octanoate, DTXSID80335786, Octanoic acid, 3,7-dimethyl-6-octen-1-yl ester, SCHEMBL2171493, DTXCID30286875 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCCCCCCC=O)OCCCCCC=CC)C)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-6-enyl octanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O2 |
| Inchi Key | RDBWSCQYUJLRGB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | citronellyl caprylate, citronellyl octanoate |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Citronellyl octanoate |
| Exact Mass | 282.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H34O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,17H,5-10,12-15H2,1-4H3 |
| Smiles | CCCCCCCC(=O)OCCC(C)CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1226964 - 2. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1646164 - 3. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.809322