Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester
PubChem CID: 111440
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| Compound Synonyms | Citronellyl isovalerate, 68922-10-1, 3,7-dimethyloct-6-enyl 3-methylbutanoate, 3,7-Dimethyl-6-octenyl isovalerate, Citronellyl iso-valerate, 3,7-Dimethyloct-6-enyl isovalerate, Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester, 3,7-Dimethyl-6-octen-1-yl 3-methylbutanoate, EINECS 272-982-0, EINECS 300-077-3, Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester, 3,7-DIMETHYLOCT-6-EN-1-YL 3-METHYLBUTANOATE, (1)-3,7-Dimethyloct-6-enyl isovalerate, DTXSID60867757, SCHEMBL872895, DTXCID30225002, CHEBI:171853, LMFA07010818, 3,7-Dimethyl-6-octenyl 3-methylbutanoate, 3,7-Dimethyl-6-octenyl 3-methylbutanoate #, NS00012238, 3-methylbutanoic acid 3,7-dimethyl-oct-6-en-1-yl ester, 272-982-0 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCCCC=CC)C)))))CCOC=O)CCC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in food flavouring |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-6-enyl 3-methylbutanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28O2 |
| Inchi Key | WZTNQQJXPYEGAF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | (1)-3,7-Dimethyloct-6-enyl isovalerate, 3,7-Dimethyl-6-octen-1-yl 3-methylbutanoate, 3,7-Dimethyl-6-octenyl 3-methylbutanoate, 3,7-Dimethyl-6-octenyl isovalerate, 3,7-Dimethyloct-6-enyl isovalerate, Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester, Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester, Citronellyl iso-valerate, Citronellyl isovalerate, Citronellyl isovaleric acid, citronellyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester |
| Kingdom | Organic compounds |
| Exact Mass | 240.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.38 |
| 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/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3 |
| Smiles | CC(C)CC(=O)OCCC(C)CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4 - 3. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g