1-Hepten-3-OL
PubChem CID: 21057
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| Compound Synonyms | 1-HEPTEN-3-OL, 4938-52-7, hept-1-en-3-ol, heptene-1-ol-3, 1-vinylpentanol, NSC 93797, EINECS 225-579-9, NSC-93797, (+/-)-1-HEPTEN-3-OL, 39TWV35509, AI3-28621, FEMA NO. 4129, DTXSID20863472, 1-HEPTEN-3-OL, (+/-)-, (+/-)-1-HEPTEN-3-OL [FHFI], UNII-39TWV35509, NSC93797, MFCD00021940, 1-Hepten-3-ol purum, 1-Hepten-3-ol, 97%, SCHEMBL187210, DTXCID00812089, CHEBI:229317, 1-Hepten-3-ol, analytical standard, 1-Hepten-3-ol, >=98%, FG, AKOS009156465, BEA3_000113, AS-81235, CS-0452940, NS00045713, 1-Hepten-3-ol, purum, >=97.0% (GC), E83803, Q27256927 |
|---|---|
| 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 | CCCCCC=C))O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | (+/-)-1-hepten-3-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl) (+/-)-1-hepten-3-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+/-)-1-hepten-3-ol is an acrylate, green, and metallic tasting compound found in pot marjoram, which makes (+/-)-1-hepten-3-ol a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hept-1-en-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZKFYTOLVRCMOA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.284 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.825 |
| Synonyms | 1-Hepten-3-ol, Butyl vinyl carbinol, heptene-1-ol-3, 1-hepten-3-ol, hept-1-en-3-ol |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO |
| Compound Name | 1-Hepten-3-OL |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.5502656 |
| Inchi | InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3 |
| Smiles | CCCCC(C=C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
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