(E)-nuciferyl formate
PubChem CID: 6429178
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| Compound Synonyms | (E)-nuciferyl formate, LIGLXUWLWGOJKZ-GIDUJCDVSA-N, Q67865673 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | O=COC/C=C/CCCCcccccc6))C))))))))))/C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-2-methyl-7-(4-methylphenyl)hept-2-enyl] formate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | LIGLXUWLWGOJKZ-GIDUJCDVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | (e)-nuciferyl formate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, COC=O |
| Compound Name | (E)-nuciferyl formate |
| Exact Mass | 246.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H22O2/c1-14-8-10-16(11-9-14)7-5-3-4-6-15(2)12-18-13-17/h6,8-11,13H,3-5,7,12H2,1-2H3/b15-6+ |
| Smiles | CC1=CC=C(C=C1)CCCC/C=C(\C)/COC=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<15::aid-ffj777>3.0.co;2-m