cis-3-Hexenyl salicylate
PubChem CID: 5371102
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| Compound Synonyms | cis-3-Hexenyl salicylate, 65405-77-8, (Z)-Hex-3-en-1-yl 2-hydroxybenzoate, (Z)-3-Hexenyl salicylate, DTXSID8037750, CHEBI:88833, (3Z)-Hex-3-en-1-yl salicylate, Benzoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)-, Salicylic Acid cis-3-Hexen-1-yl Ester, Salicylic acid, 3-hexen-1-yl ester, MFCD00036486, [(Z)-hex-3-enyl] 2-hydroxybenzoate, 3Z-Hexenyl Salicylate, (3Z)-Hexenyl salicylate, (z)-3 hexenyl salicylate, (3Z)-3-Hexenyl salicylate, cis-3-Hexenyl salicylic acid, SCHEMBL111557, CHEMBL1897308, DTXCID6017750, IEPWIPZLLIOZLU-ARJAWSKDSA-, cis-3-Hexenyl salicylate, >=97%, Tox21_301692, [(E)-hex-3-enyl] 2-hydroxybenzoate, AKOS027320532, .beta.,.gamma.-cis-Hexenyl salicylate, CS-W014251, SID26757650, (3Z)-hex-3-en-1-yl 2-hydroxybenzoate, NCGC00164233-01, NCGC00255403-01, Salicylic acid, 3-hexenyl ester, (Z)-, AS-19247, CAS-65405-77-8, NS00075927, I10112, Q27160820, InChI=1/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | CC/C=CCCOC=O)cccccc6O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03372 |
| Iupac Name | [(Z)-hex-3-enyl] 2-hydroxybenzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IEPWIPZLLIOZLU-ARJAWSKDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cis-3-Hexenyl salicylic acid, 3-Hexenyl salicylate, (e)-isomer, 3-Hexenyl salicylate, (3Z)-Hex-3-en-1-yl 2-hydroxybenzoic acid, (z)-3-hexenyl salicylate, (z)-3-hexenyl salicylate, cis-hex-3-enyl salicylate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, cC(=O)OC, cO |
| Compound Name | cis-3-Hexenyl salicylate |
| Kingdom | Organic compounds |
| Exact Mass | 220.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3- |
| Smiles | CC/C=C\CCOC(=O)C1=CC=CC=C1O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | o-Hydroxybenzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Bougainvillea Spectabilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794014 - 2. Outgoing r'ship
FOUND_INto/from Ephedra Major (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700344 - 3. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 4. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135 - 5. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226 - 6. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212