3-Hexenoic acid
PubChem CID: 5282708
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| Compound Synonyms | trans-3-Hexenoic acid, 1577-18-0, (E)-hex-3-enoic acid, 3-HEXENOIC ACID, Hydrosorbic acid, 3-Hexenoic acid, (3E)-, (E)-3-Hexenoic acid, trans-Hex-3-enoic acid, 3-Hexenoic acid, (E)-, hex-3-enoic acid, FEMA No. 3170, 4219-24-3, (3E)-3-Hexenoic acid, MFCD00002786, (3E)-hex-3-enoic acid, 9B3N069EDG, C6:1n-3, (Z)-hex-3-enoicacid, trans-3-Hexanoic acid, EINECS 224-157-1, NSC 26715, BRN 1745294, UNII-9B3N069EDG, NSC-26715, Hex-3-ensaeure, (3E)-3-Hexenoic Acid, (3E)-Hex-3-enoic Acid, (E)-Hex-3-enoic Acid, 3(E)-Hexenoic Acid, trans-3-Hexenoic Acid, hex-3t-enoic acid, EINECS 216-417-8, beta.gamma-Hexensaeure, trans-Hex-3-ensaeure, 3-trans-hexenoic acid, Hex-3-en-carbonsaeure, beta,gamma-hexenoic acid, C6:1, n-3 trans, 6:1, n-3 trans, 3(E)-HEXENOIC ACID, SCHEMBL26621, SCHEMBL37416, 3-02-00-01321 (Beilstein Handbook Reference), trans-3-Hexenoic acid, 97%, 3-HEXENOIC ACID [FHFI], CHEBI:49283, CHEBI:49285, 3-HEXENOIC ACID, TRANS-, DTXSID10883700, LMFA01030009, AKOS006222797, CS-W011248, HY-W010532, trans-3-Hexenoic acid, >=98%, FG, DB-003794, H0077, NS00015506, D82088, EN300-7590517, Q27121594 |
|---|---|
| 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=C/CC=O)O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hex-3-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Inchi Key | XXHDAWYDNSXJQM-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-hexenoic acid, e-3-hexenoic acid |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CC(=O)O |
| Compound Name | 3-Hexenoic acid |
| 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 |
| Lipinski Rule Of 5 | True |
| 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 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385 - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14558774 - 3. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463