Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
PubChem CID: 114416
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| Compound Synonyms | Citronellyl hexanoate, Citronellyl caproate, 10580-25-3, 3,7-dimethyloct-6-enyl hexanoate, Hexanoic acid, 3,7-dimethyl-6-octenyl ester, 3,7-dimethyloct-6-en-1-yl hexanoate, Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester, EINECS 234-175-1, DTXSID10864291, SCHEMBL560301, DTXCID60812828, CHEBI:170090, LMFA07010816, DB-243590, NS00052434, Hexanoic acid 3,7-dimethyl-6-octen-1-yl ester, Q67879811, 234-175-1 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCC=O)OCCCCCC=CC)C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in food flavouring |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-6-enyl hexanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30O2 |
| Inchi Key | KNYRCCKTQMBSFP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | Citronellyl caproate, Citronellyl hexanoate, Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester, Hexanoic acid, 3,7-dimethyl-6-octenyl ester, Citronellyl hexanoic acid, citronellyl hexanoate |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester |
| Kingdom | Organic compounds |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3 |
| Smiles | CCCCCC(=O)OCCC(C)CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128