4-Hepten-2-ol, (4E)-
PubChem CID: 5352825
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| Compound Synonyms | (E)-Hept-4-en-2-ol, 4-Hepten-2-ol, (4E)-, 58927-81-4, (E)-4-Hepten-2-ol, delta4-hepten-2-ol., trans-4-hepten-2-one, 4-Hepten-2-ol, (E)-, 4-Hepten-2-ol, (Z)-, 4E-hepten-2-ol, Hept-4-en-2-ol, (Z)-Hept-4-en-2-ol, 4-Hepten-2-ol, EINECS 251-851-1, EINECS 261-500-4, SCHEMBL1658878, DTXSID20886348, CHEBI:195742, LMFA05000480, NS00055639, EN300-1855116 |
|---|---|
| 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 | CC/C=C/CCO)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.8 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hept-4-en-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Inchi Key | KZUFTCBJDQXWOJ-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (e)-4-hepten-2-ol, hept-4-en-2-ol |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CO |
| Compound Name | 4-Hepten-2-ol, (4E)- |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3/b5-4+ |
| Smiles | CC/C=C/CC(C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997 - 2. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071