Juvocimene I
PubChem CID: 11832890
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| Compound Synonyms | Juvocimene I, Juvocimene 1, 75539-64-9, 39J8W07X69, UNII-39J8W07X69, Benzene, 1-methoxy-4-(6-methyl-4-(2-methyl-1-propenyl)-1,5,7-octatrienyl)-, Benzene, 1-methoxy-4-(6-methyl-4-(2-methyl-1-propen-1-yl)-1,5,7-octatrien-1-yl)-, 1-methoxy-4-((1E,5E)-6-methyl-4-(2-methylprop-1-en-1-yl)octa-1,5,7-trien-1-yl)benzene, 1-methoxy-4-[(1E,5E)-6-methyl-4-(2-methylprop-1-enyl)octa-1,5,7-trienyl]benzene, Benzene, 1-methoxy-4-[6-methyl-4-(2-methyl-1-propen-1-yl)-1,5,7-octatrien-1-yl]-, AKOS040752212, HY-122530, Q27256905 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | C=C/C=C/CC=CC)C)))C/C=C/cccccc6))OC)))))))))))/C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-4-[(1E,5E)-6-methyl-4-(2-methylprop-1-enyl)octa-1,5,7-trienyl]benzene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FNNVIJKTAGXPFS-UCKSHEQNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | juvocimene i |
| Esol Class | Moderately soluble |
| Functional Groups | C=C/C(C)=C/C, CC=C(C)C, c/C=C/C, cOC |
| Compound Name | Juvocimene I |
| Exact Mass | 282.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 282.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O/c1-6-17(4)15-19(14-16(2)3)9-7-8-18-10-12-20(21-5)13-11-18/h6-8,10-15,19H,1,9H2,2-5H3/b8-7+,17-15+ |
| Smiles | CC(=CC(C/C=C/C1=CC=C(C=C1)OC)/C=C(\C)/C=C)C |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042138