Lavandulyl butyrate
PubChem CID: 88025427
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| Compound Synonyms | Lavandulyl butyrate, SCHEMBL6672603, (R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl butyrate, Butanoic acid, 5-methyl-2-(1-methylethenyl)-4-hexenyl ester, (R)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Lavandulyl butyrate is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Lavandulyl butyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Lavandulyl butyrate can be found in spearmint, which makes lavandulyl butyrate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 260.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-prop-1-en-2-ylhex-4-enyl) butanoate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Monoterpenoids |
| Molecular Formula | C14H24O2 |
| Inchi Key | ROJSUZRYGHOLJL-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl butanoic acid, Lavandulyl butyric acid |
| Compound Name | Lavandulyl butyrate |
| Kingdom | Organic compounds |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C14H24O2/c1-6-7-14(15)16-10-13(12(4)5)9-8-11(2)3/h8,13H,4,6-7,9-10H2,1-3,5H3 |
| Smiles | CCCC(=O)OCC(CC=C(C)C)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all