(E)-2,5,5-Trimethylhepta-3,6-dien-2-ol
PubChem CID: 5315406
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| Compound Synonyms | Yomogi alcohol, 26127-98-0, (E)-2,5,5-Trimethylhepta-3,6-dien-2-ol, 3,3,6-Trimethyl-1,4-heptadien-6-ol, Yomogi alcohol A, 2,5,5-trimethyl-3,6-heptadien-2-ol, yomogialkohol, Yogomi alcohol, EINECS 247-474-7, WQW4TYB2RH, SCHEMBL1064900, DTXSID901317396, 3,6-Heptadien-2-ol, 2,5,5-trimethyl-, NS00050533, (3E)-2,5,5-Trimethyl-3,6-heptadien-2-ol, (3E)-2,5,5-trimethyl-hepta-3,6-dien-2-ol, (3E)-2,5,5-Trimethyl-3,6-heptadien-2-ol #, 3,6-Heptadien-2-ol, 2,5,5-trimethyl-, (E)-, 3,6-Heptadien-2-ol, 2,5,5-trimethyl-, (3E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Irregular monoterpenoids |
| Deep Smiles | C=CC/C=C/CO)C)C))))C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-2,5,5-trimethylhepta-3,6-dien-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 1.0 |
| Inchi Key | CSMMFGCGBLZIJE-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.473 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.005 |
| Synonyms | yomogi alcohol, yomogi-alcohol |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, C=CC, CO |
| Compound Name | (E)-2,5,5-Trimethylhepta-3,6-dien-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| 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 |
| Esol | -2.2300686 |
| Inchi | InChI=1S/C10H18O/c1-6-9(2,3)7-8-10(4,5)11/h6-8,11H,1H2,2-5H3/b8-7+ |
| Smiles | CC(C)(C=C)/C=C/C(C)(C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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