2-Heptenol
PubChem CID: 5318017
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| Compound Synonyms | trans-2-Hepten-1-ol, 33467-76-4, (E)-Hept-2-en-1-ol, 2-Hepten-1-ol, 2-Hepten-1-ol, (E)-, (E)-2-Hepten-1-ol, 2-HEPTENOL, 2-Hepten-1-ol, (2E)-, 22104-77-4, trans-2-heptenol, (2E)-2-Hepten-1-ol, UNII-Q989YFO10I, Q989YFO10I, (E)-2-Heptenol, .BETA.-HEPTENOL, EINECS 251-534-8, NSC 244909, NSC-244909, AI3-36042, DTXSID30879009, N-HEPT-TRANS-2-EN-1-OL, AI3-34384, J126.437K, J187.443H, beta-Heptenol, MFCD00014056, NSC244909, trans-hept-2-en-1-ol, (trans)-2-heptene-1-ol, SCHEMBL329735, CHEMBL2228464, DTXCID00909862, 2-Hepten-1-ol, (E)-(8CI), AKOS028109463, HY-W127451, 2-Hepten-1-ol, (E)-(8CI)(9CI), LS-13331, CS-0185682, H0682, NS00054278, Q27287134, trans-2-Hepten-1-ol, 96%, remainder mainly cis-isomer, 251-534-8 |
|---|---|
| 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 | Fatty alcohols |
| Deep Smiles | CCCC/C=C/CO |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 57.4 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hept-2-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASFYPVGAALGVNR-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 4.0 |
| Synonyms | (2e)-hepten-1-ol, hepten-2-ol |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CO |
| Compound Name | 2-Heptenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 114.19 |
| 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 | -1.4998656 |
| Inchi | InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3/b6-5+ |
| Smiles | CCCC/C=C/CO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
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FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.1001142