4-Heptenal, (4Z)-
PubChem CID: 5362814
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| Compound Synonyms | cis-4-Heptenal, 6728-31-0, (Z)-Hept-4-enal, cis-4-Hepten-1-al, (Z)-4-heptenal, 4-Heptenal, (Z)-, (Z)-4-Hepten-1-al, 4-Heptenal, cis-, (4Z)-4-Heptenal, Propylidenebutyraldehyde, 4-Heptenal, (4Z)-, FEMA No. 3289, Hept-cis-4-enal, (4Z)-HEPT-4-ENAL, 4-(Z)-heptenal, 5BJ99WWP64, Hept-4(Z)-enal, ( Z)-Hept-4-enal, EINECS 229-779-7, AI3-36035, 4-Heptenal, DTXSID50884332, (Z)-4-HEPTEN-1-AL [FCC], UNII-5BJ99WWP64, cis4Hepten1al, 4Heptenal, cis, z-4-heptenal, (4Z)-4-Heptenal, (Z)-4-Heptenal, (4Z)-Heptenal, (Z)-4-Heptenal, 4-cis-Heptenal, (Z)Hept4enal, (Z)Hept4en1al, MFCD00014682, 4Heptenal, (Z), 4Heptenal, (4Z), 4-Heptenal,(4Z)-, SCHEMBL120184, FEMA 3289, CHEBI:195657, DTXCID901023781, cis-4-Hepten-1-al, analytical standard, H0520, NS00082497, cis-4-Heptenal, >=98%, stabilized, FCC, FG, EN300-7598290, Q27261791 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CC/C=CCCC=O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring agent. It is used in cream and butter flavourings. Component of butter. Widespread trace constituent of food flavours. (Z)-4-Heptenal is found in milk and milk products. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-hept-4-enal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVGOCOMZRGWHPI-ARJAWSKDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.269 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.938 |
| Synonyms | ( Z)-hept-4-enal, (4Z)-4-Heptenal, (Z)-4-Hepten-1-al, (Z)-4-heptenal, 4-(Z)-heptenal, 4-Heptenal, cis-4-Hepten-1-al, cis-4-Heptenal, FEMA 3289, Hept-4(Z)-enal, hept-cis-4-enal, ( Z)-Hept-4-enal, 4-(Z)-Heptenal, Hept-cis-4-enal, (z)-4-heptenal |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CC=O |
| Compound Name | 4-Heptenal, (4Z)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.1723663999999998 |
| Inchi | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- |
| Smiles | CC/C=C\CCC=O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Nilagirica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698748 - 2. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1423247 - 4. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all