2,6-Dimethyl-5-heptenal
PubChem CID: 61016
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| Compound Synonyms | 2,6-Dimethyl-5-heptenal, 2,6-Dimethylhept-5-enal, 106-72-9, Melonal, Bergamal, 5-HEPTENAL, 2,6-DIMETHYL-, 2,6-Dimethyl-5-hepten-1-al, 2,6-Dimethyl-5-heptanal, FEMA No. 2389, 2,6-Dimethylhept-5-en-1-al, 2,6-Dimethyl-2-hepten-7-al, dimethyl heptenal, EINECS 203-427-2, 2,6-Dimethyl-5-heptenal (natural), NSC 78450, BRN 1745855, MELOMOR, Z331YX9EL9, DTXSID8044753, AI3-33278, (+/-)-2,6-Dimethyl-5-heptenal, MFCD00006981, NSC-78450, DTXCID6024753, 4-01-00-03508 (Beilstein Handbook Reference), 2,6-DIMETHYL-5-HEPTENAL [FCC], 2,6-DIMETHYL-5-HEPTENAL [FHFI], 2,6-Dimethyl-5-heptenal, mixture of isomers, UNII-Z331YX9EL9, 2,6Dimethylhept5enal, 77787-60-1, 2,6Dimethyl2hepten7al, 2,6Dimethylhept5en1al, 5-Heptenal,6-dimethyl-, 5Heptenal, 2,6dimethyl, SCHEMBL29785, 2,6Dimethyl5heptenal (natural), CHEMBL3184983, DIMETHYL HEPTENAL [INCI], 2,6-dimethyl hept-5-en-1-al, 2,6-DMH, CHEBI:229323, NSC78450, Tox21_300941, LMFA06000127, AKOS015901999, NCGC00248220-01, NCGC00254843-01, AS-75502, BP-10922, CAS-106-72-9, SY003221, 2,6-Dimethyl-5-heptenal, stabilized, FCC, DB-003243, D1413, NS00012302, D89853, 2,6-Dimethyl-5-heptenal, technical grade, 80%, EN300-7645439, Q27294928, 203-427-2 |
|---|---|
| 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 | O=CCCCC=CC)C)))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Perfumery and flavouring ingredient |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethylhept-5-enal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGFGZTXGYTUXBA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.657 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.009 |
| Synonyms | 2,6-Dimethylhept-5-en-1-al, 2,6-DMH, Dimethyl heptenal, 2,6-dimethyl-5-heptenal, 2,6-dimethyl-5-heptenal (melonal), 2,6-dimethyl-5-heptenal(bergamal), 2,6-dimethylhept-5-enal, melonal |
| Substituent Name | Medium-chain aldehyde, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | 2,6-Dimethyl-5-heptenal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0519011999999996 |
| Inchi | InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3 |
| Smiles | CC(CCC=C(C)C)C=O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700028 - 2. Outgoing r'ship
FOUND_INto/from Citrus Latipes (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700661 - 4. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<9::aid-ffj606>3.0.co;2-p - 5. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890080 - 6. Outgoing r'ship
FOUND_INto/from Cymbopogon Winterianus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643885 - 7. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030304 - 9. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712088 - 10. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700927 - 12. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all