Vetiveryl acetate
PubChem CID: 8347
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| Compound Synonyms | Vetiveryl acetate, Vetiver acetate, Vetivert acetate, 117-98-6, 62563-80-8, Vetiverol, acetate, Vetiver acetate, Java, 1,2,3,3a,4,5,6,8a-Octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl acetate, (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate, Z5JO63XGNK, Vetiveryl acetate (Vetiveria zizanioides (L.) Nash), 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, 6-acetate, 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, acetate, 6-AZULENOL, 1,2,3,3a,4,5,6,8a-OCTAHYDRO-2-ISOPROPYLIDENE-4,8-DIMETHYL-, ACETATE, VETIVEROL ACETATE, EINECS 263-597-9, UNII-Z5JO63XGNK, acetylated, acetyver, acetyl vetiver, AI3-24214, Vetyvenyl acetate, Vetyveryl acetate, EINECS 204-225-7, Vetiveria zizanioides, vetiver oil acetylated, UNII:Z5JO63XGNK, vetiveryl acetate java 960, SCHEMBL758651, FEMA NO. 4218, VETIVERYL ACETATE [FHFI], DTXSID60861750, CHEBI:177505, NS00041757, Q27295023, 1,2,3,3A,4,5,6,8A-OCTAHYDRO-2-ISOPROPYLIDENE-4,8- DIMETHYLAZULEN-6-YL ACETATE, 4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=O)OCCCC)CCC=C7)C))CC=CC)C))C5 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Description | Food flavouring |
| Scaffold Graph Node Level | CC1CC2CCCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C=C1CC2C=CCCCC2C1 |
| Inchi Key | UAVFEMBKDRODDE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Vetiver acetate, Vetiver acetate, java, Vetiverol, acetate, Vetivert acetate, Vetiveryl acetate, Vetiveryl acetate (vetiveria zizanioides (l.) nash), Vetiveryl acetic acid, 4,8-Dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetic acid, vetiveryl acetate |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Vetiveryl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3 |
| Smiles | CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788183602525