Ebanol
PubChem CID: 6437266
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| Compound Synonyms | Ebanol, 67801-20-1, 3-Methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-4-penten-2-ol, 4-Penten-2-ol, 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-, EINECS 267-140-4, EC 267-140-4, SCHEMBL1773345, UNII-28N247O58B, 3-Methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-4-penten-2-ol (& isomer), 28N247O58B, NS00001577 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | CCC/C=CCCC=CC5C)C))C)))))))C))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Inchi Key | RNLHVODSMDJCBR-VURMDHGXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | marsupol |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC=C(C)C, CO |
| Compound Name | Ebanol |
| Exact Mass | 208.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 208.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H24O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-8,10,12-13,15H,9H2,1-5H3/b8-6- |
| Smiles | CC1=CCC(C1(C)C)/C=C\C(C)C(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Reference:ISBN:9788185042114