alpha-HEXYLCINNAMALDEHYDE
PubChem CID: 1550884
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| Compound Synonyms | alpha-Hexylcinnamaldehyde, Hexyl cinnamic aldehyde, 101-86-0, (2E)-2-benzylideneoctanal, 2-Benzylideneoctanal, Hexylcinnamaldehyde, (E)-2-benzylideneoctanal, 165184-98-5, 2-Hexylcinnamaldehyde, alpha-Hexylcinnamic aldehyde, CHEBI:55365, alpha-n-Hexyl-beta-phenylacrolein, (2E)-2-(phenylmethylidene)octanal, 2-Hexyl-3-phenyl-2-propenal, alpha-Hexylcinnamyl aldehyde, Octanal, 2-(phenylmethylene)-, 2-(Phenylmethylene)octanal, 2-[(E)-benzylidene]octanal, alpha-Hexyl-beta-phenylacrolein, E9947QRR9O, alpha-Hexylcinnamaldehyde, (2E)-, 2-Hexenyl cynnamaldehyde, alpha -hexylcinnamaldehyde, .alpha.-Hexylcinnamaldehyde, EC 639-566-4, 2-HEXYL-(E)-CINNAMALDEHYDE, NSC-406799, .alpha.-n-Hexyl-.beta.-phenylacrolein, Octanal, 2-(phenylmethylene)-, (2E)-, .ALPHA.-HEXYLCINNAMALDEHYDE, (2E)-, OCTANAL, 2-(PHENYLMETHYLENE)-, (E)-, 2-((E)-benzylidene)octanal, WLN: VHY6 & U1R, DTXCID806684, Hexyl cinnamic aldehyde (VAN), hexyl cinnamal, hexyl cinnamaldehyde, a-hexylcinnamaldehyde, alpha-hexyl cinnamaldehyde, n-Hexyl cinnamaldehyde, CAS-101-86-0, 2-Hexyl-3-phenyl-propenal, .alpha.-Hexylcinnamic aldehyde, 7X6O37OK2I, alpha-n-hexylcinnamaldehyde, DTXSID4026684, UNII-E9947QRR9O, Hexylcinnamal, Hexylzimtaldehyd, Jasmonal H., 2-benzylidene-octanal, alpha-hexylcinna-maldehyde, -Hexyl-3-phenyl-propenal, Epitope ID:117426, a-Hexylcinnamaldehyde, 8CI, 2-(phenylmethylene)-octanal, alpha -hexylcinnamic aldehyde, alpha-n-hexylcinnamic aldehyde, MLS002174256, Cinnamaldehyde, alpha -hexyl-, SCHEMBL113170, alpha-n-Hexyl cinnamic aldehyde, CHEMBL1449245, FEMA 2569, (2E)-alpha-n-hexylcinnamaldehyde, (2E)-2-(Phenylmethylene)octanal, 2-(Phenylmethylene)octanal, 9CI, , A-Hexylcinnamaldehyde (Standard), DTXSID401020801, HMS3039O14, 2-(PHENYLMETHYLENE) OCTANOL, HY-W014118R, NSC46150, alpha -N-hexyl-beta -phenylacrolein, Tox21_202301, Tox21_300142, BBL027629, MFCD00006989, NSC-46150, NSC406799, STK709222, (2Z)-2-Hexyl-3-phenyl-2-propenal, AKOS015839664, ALPHA-HEXYLCINNAMALDEHYDE [FCC], CS-W014834, HY-W014118, NCGC00090930-01, NCGC00090930-02, NCGC00254188-01, NCGC00259850-01, alpha -N-hexyl-alpha -hexylcinnamaldehyde, FH175232, LS-14416, SMR001261427, VS-08571, .ALPHA.-HEXYL CINNAMALDEHYDE [FHFI], EN300-18426, Hexylcinnamal 2000 microg/mL in Acetonitrile, alpha-Hexylcinnamaldehyde, >=95%, stabilized, FG, Q412025, Z57936859, 2-(phenylmethylene)octanal (.beta.-hexyl cinnamaldehyde), alpha-Hexylcinnamaldehyde, analytical reference material, 202-983-3, 639-566-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCC/C=Ccccccc6)))))))/C=O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Cinnamaldehydes |
| Description | Flavouring agent |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, O75164, Q9UIF8, P83916, Q9UNA4, Q12809, O75496, n.a., Q8NHB7 |
| Iupac Name | (2E)-2-benzylideneoctanal |
| Prediction Hob | 1.0 |
| Class | Cinnamaldehydes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT50 |
| Xlogp | 4.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H20O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUUHFMWKWLOQMM-NTCAYCPXSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -5.113 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 4.121 |
| Synonyms | -Hexyl-3-phenyl-propenal, (2Z)-2-Hexyl-3-phenyl-2-propenal, &alpha, -hexylcinnamaldehyde, &alpha, -hexylcinnamic aldehyde, &alpha, -n-hexyl-&alpha, -hexylcinnamaldehyde, &alpha, -n-hexyl-&beta, -phenylacrolein, 2-(Phenylmethylene)-octanal, 2-(Phenylmethylene)octanal, 2-(Phenylmethylene)octanal, 9CI, 2-[(e)-Benzylidene]octanal, 2-Benzylideneoctanal, 2-Hexenyl cynnamaldehyde, 2-Hexyl-3-phenyl-propenal, 2-Hexylcinnamaldehyde, 3-Phenyl-2-propenal dimethyl acetal, a-Hexyl-b-phenylacrolein, a-Hexylcinnamaldehyde, a-Hexylcinnamaldehyde, 8CI, a-Hexylcinnamic aldehyde, a-Hexylcinnamyl aldehyde, a-N-Hexyl-b-phenylacrolein, alpha -Hexylcinnamaldehyde, alpha -Hexylcinnamic aldehyde, alpha -N-Hexyl-alpha -hexylcinnamaldehyde, alpha -N-Hexyl-beta -phenylacrolein, alpha-Hexyl-beta-phenylacrolein, alpha-Hexylcinnamaldehyde, alpha-Hexylcinnamic aldehyde, alpha-Hexylcinnamyl aldehyde, alpha-N-Hexyl-beta-phenylacrolein, Cinnamaldehyde, &alpha, -hexyl-, Cinnamaldehyde, dimethyl acetal, Cinnamic aldehyde dimethyl acetal, FEMA 2569, Hexyl cinnamic aldehyde, Hexyl cinnamic aldehyde (van), Hexylcinnamaldehyde, N-hexyl cinnamaldehyde, Octanal, 2-(phenylmethylene)-, α-hexyl-β-phenylacrolein, α-hexylcinnamaldehyde, α-hexylcinnamic aldehyde, α-hexylcinnamyl aldehyde, α-N-hexyl-β-phenylacrolein, Α-hexyl-β-phenylacrolein, Α-hexylcinnamic aldehyde, Α-hexylcinnamyl aldehyde, Α-N-hexyl-β-phenylacrolein, Hexyl cinnamal, Hexyl cinnamylaldehyde, 2-Hexyl-3-phenyl-2-propenal, 2-(Phenylmethylene)octanal, 9ci, a-Hexylcinnamaldehyde, 8ci, N-Hexyl cinnamaldehyde, Α-hexylcinnamaldehyde, hexyl cinnamic aldehyde |
| Substituent Name | Cinnamaldehyde, Phenylpropene, Benzenoid, Monocyclic benzene moiety, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C(C)C=O |
| Compound Name | alpha-HEXYLCINNAMALDEHYDE |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| 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 |
| Esol | -4.0081088000000005 |
| Inchi | InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+ |
| Smiles | CCCCCC/C(=C\C1=CC=CC=C1)/C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinnamaldehydes |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226