3,7-Dimethyl-1,6-octadien-3-yl isobutyrate
PubChem CID: 6532
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| Compound Synonyms | Linalyl isobutyrate, 78-35-3, Linalool isobutyrate, Linalyl 2-methylpropanoate, Isobutyric acid, linalyl ester, Linalool, isobutyrate, 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate, FEMA No. 2640, 1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate, 3,7-Dimethyl-1,6-octadienyl isobutyrate, 1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate, NSC 46145, 3,7-Dimethyl-1,6-octadien-3-yl isobutyrate, ISOBUTYRIC ACID, 1,5-DIMETHYL-1-VINYL-4-HEXENYL ESTER, 1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate, EINECS 201-108-2, EINECS 305-132-5, 3,7-Dimethyl-1,6-octadien-3-ol isobutyrate, 3,7-Dimethyl-1,6-octadien-3-yl isobutanoate, BRN 1726378, DTXSID6047490, 3,7-Dimethyl-1,6-octadien-3-yl 2-methylpropanoate, 1-Ethenyl-1,5-dimethyl-4-hexenyl 2-methylpropanoate, AI3-24264, Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester, NSC-46145, (1)-1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate, 8867Y4G46L, Isobutyric acid, linalyl ester (6CI), DTXCID4027490, 3,7-Dimethylocta-1,6-dien-3-yl isobutyrate, LINALYL ISOBUTYRATE [FCC], LINALYL ISOBUTYRATE [FHFI], 4-02-00-00849 (Beilstein Handbook Reference), Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester, 1,5-Dimethyl-1-vinyl-4-hexenyl 2-methylpropanoate, linalylisobutyrat, UNII-8867Y4G46L, Linalol isobutyrate, Linalyl iso-Butyrate, 3,6-octadienyl isobutyrate, SCHEMBL560781, 3,6-octadien-3-yl isobutyrate, CHEMBL3185164, FEMA 2640, 1, 3,7-dimethyl-, isobutyrate, CHEBI:171776, NSC46145, Tox21_302721, AKOS015837556, CAS-78-35-3, NCGC00256753-01, AS-77518, 3,7-Dimethyl-1, 6-octadienyl isobutyrate, WLN: 1Y1&VOX1&1U1&3UY1&1, DB-056304, NS00012795, 3, 7-Dimethyl-1,6-octadien-3-yl isobutyrate, D93228, Isobutyric acid,5-dimethyl-1-vinyl-4-hexenyl ester, Q27269894, Propanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester |
|---|---|
| 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 | C=CCOC=O)CC)C))))CCC=CC)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | It is used in perfumery and food flavouring. Found in lavender and Ceylon cinnamon oils. |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P19838 |
| Iupac Name | 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZIARAQCPRDGAC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.093 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 3.806 |
| Synonyms | (1)-1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate, 1-Ethenyl-1,5-dimethyl-4-hexenyl 2-methylpropanoate, 1,5-Dimethyl-1-vinyl-4-hexenyl 2-methylpropanoate, 1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate, 1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate, 1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate, 3, 7-Dimethyl-1,6-octadien-3-yl isobutyrate, 3,7-Dimethyl-1, 6-octadienyl isobutyrate, 3,7-Dimethyl-1,6-octadien-3-ol isobutyrate, 3,7-Dimethyl-1,6-octadien-3-yl 2-methylpropanoate, 3,7-Dimethyl-1,6-octadien-3-yl isobutanoate, 3,7-Dimethyl-1,6-octadien-3-yl isobutyrate, 3,7-Dimethyl-1,6-octadienyl isobutyrate, FEMA 2640, Isobutyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester, Isobutyric acid, linalyl ester, Isobutyric acid, linalyl ester (6CI), Linalol isobutyrate, Linalool isobutyrate, Linalool, isobutyrate, Linalyl 2-methylpropanoate, Linalyl isobutyrate, Linalyl isobutyric acid, Isobutyric acid, linalyl ester (6ci), 3,7-Dimethylocta-1,6-dien-3-yl 2-methylpropanoic acid, linalool isobutyrate, linalyl 2-methyl butyrate, linalyl 2-methylpropanoate, linalyl iso butyrate, linalyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC=C(C)C, COC(C)=O |
| Compound Name | 3,7-Dimethyl-1,6-octadien-3-yl isobutyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| 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 |
| Esol | -3.9000327999999995 |
| Inchi | InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3 |
| Smiles | CC(C)C(=O)OC(C)(CCC=C(C)C)C=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.912164 - 2. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1504695 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1383858 - 4. Outgoing r'ship
FOUND_INto/from Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408 - 5. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1376 - 6. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1376 - 7. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9712004 - 8. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9712004 - 9. Outgoing r'ship
FOUND_INto/from Curcuma Mangga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9712004 - 10. Outgoing r'ship
FOUND_INto/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9712004 - 11. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all