3-Hexenoic acid, (Z)-
PubChem CID: 5355152
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| Compound Synonyms | cis-3-Hexenoic acid, 1775-43-5, (Z)-3-hexenoic acid, 3-Hexenoic acid, (3Z)-, (Z)-hex-3-enoic acid, cis-hex-3-enoic acid, (3Z)-3-Hexenoic acid, 3-Hexenoic acid, (Z)-, 3-HEXENOIC ACID, 3Z-hexenoic acid, Cis-3-hexenoicacid, 86H58C39ZV, EINECS 217-205-8, (3Z)-hex-3-enoic acid, 3-HEXENOIC ACID, CIS-, FEMA NO. 4493, DTXSID20883579, C6:1n-3, 4219-24-3, UNII-86H58C39ZV, NSC-26715, hex-3c-enoic acid, cis-Hydrosorbic acid, cis-Hex-3-ensaeure, fema 3170, WLN: QV2U3, (3Z)-3-Hexenoic acid #, C6:1, n-3 cis, 2-Pentene-1-carboxylic acid, 6:1, n-3 cis, SCHEMBL1129707, CHEBI:49284, DTXCID40912012, NSC26715, LMFA01030779, AKOS025116646, F18341, Q27121593 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CC/C=CCC=O)O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient, Isol from black tea variety assamica [CCD] |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| 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)-hex-3-enoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXHDAWYDNSXJQM-ARJAWSKDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.735 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 0.919 |
| Synonyms | (3Z)-3-Hexenoate, (3Z)-3-Hexenoic acid, (Z)-3-Hexenoate, (Z)-Hex-3-enoate, (Z)-Hex-3-enoic acid, 3-Hexenoic acid, 9CI, (Z)-form, 6:1, N-3 cis, C6:1, N-3 cis, cis-3-Hexenoate, cis-3-Hexenoic acid, cis-Hex-3-ensaeure, Hex-3c-enoate, Hex-3c-enoic acid, (Z)-3-Hexenoic acid, Hex-3C-enoic acid, Hex-3C-enoate, 3-Hexenoate, (3E)-3-Hexenoic acid, 2-Pentene-1-carboxylic acid, FEMA 3170, Hydrosorbic acid, cis-Hex-3-enoate, (z)-3-hexenoic acid, cis-hex-3-enoic acid |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CC(=O)O |
| Compound Name | 3-Hexenoic acid, (Z)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| 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 | -1.1056928 |
| Inchi | InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3- |
| Smiles | CC/C=C\CC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/4013523 - 2. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 3. Outgoing r'ship
FOUND_INto/from Psidium Acutangulum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029