4a,5-Dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
PubChem CID: 288227
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| Compound Synonyms | 4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene, 4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene, Oxo-Tremorine, Valencene 85, 4.alpha.,9-octalin, 4.beta.H,11-diene, 3-Isopropenyl-4a,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene #, DTXSID60859879, QEBNYNLSCGVZOH-UHFFFAOYSA-N, Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1S-(1.alpha.,7.alpha.,8a.alpha.)]-, BBL027924, NSC148969, STL372862, AKOS015955612, VS-08621, DB-057839, CS-0331354, NS00013056, 4beta H,5alpha -Eremophila-1(10),11-diene, NAPHTHALENE, 1,2,3,4,5,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLEHTENYL)-, Naphthalene,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,7.beta.,8a.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Constituent of orange oil. Valencene is found in many foods, some of which are citrus, common oregano, rosemary, and sweet orange. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEBNYNLSCGVZOH-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-(4-(1-Pyrrolidinyl)-2-butynyl)-2-pyrrolidinone, 1-(4-(Pyrrolidin-1-yl)but-2-ynyl)pyrrolidin-2-one, 1-[4-(1-Pyrrolidinyl)-2-butynyl]-2-pyrrolidinone, 2-Pyrrolidinone, 1-(4-(1-pyrrolidinyl)-2-butynyl)-, 2-Pyrrolidinone, 1-[4-(1-pyrrolidinyl)-2-butynyl]-, 2'-Oxopyrrolidino-1-pyrrolidino-4-butyne, 4&beta, H,5&alpha, -Eremophila-1(10),11-diene, 4beta H,5alpha -Eremophila-1(10),11-diene, oxo-Tremorine, Oxotremorin, Oxotremorine, Oxotremorine sesquifumarate salt, Oxytremorine, Tremorine, oxo-, Valencene, Valencene 85, Eremophila-1(10),11-diene, Eremophilene |
| Compound Name | 4a,5-Dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -4.3422133999999994 |
| Inchi | InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3 |
| Smiles | CC1CCC=C2C1(CC(CC2)C(=C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all