2-Tridecenal
PubChem CID: 5283363
Connections displayed (default: 10).
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| Compound Synonyms | 2-TRIDECENAL, trans-2-tridecen-1-al, (E)-Tridec-2-enal, 7774-82-5, trans-2-Tridecenal, (2E)-2-Tridecenal, 7069-41-2, (e)-2-tridecenal, FEMA No. 3082, 2-Tridecenal, (E)-, UNII-C950P0MYML, EINECS 231-883-2, C950P0MYML, FEMA 3082, EINECS 230-362-7, 2-TRANS-TRIDECENAL, 2-Tridecenal, (2E)-, 2-TRIDECEN-1-AL, NSC-617616, 2-TRIDECENAL [FCC], 2-TRIDECENAL [FHFI], 2-TRIDECENAL, TRANS-, DTXSID8052518, 3-Decylacrolein, DTXSID0052883, 2E-tridecenal, Tridecen-2-al-1, NSC617616, (2E)-tridec-2-enal, 2-Tridecenal(High Trans), CHEMBL1995395, DTXCID6031091, CHEBI:184224, BCP25477, LMFA06000075, NS00013251, G77405, Q27275342, 2-Tridecenal, predominantly trans, >=95%, stabilized, FCC, FG, 231-883-2 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCCCC/C=C/C=O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-tridec-2-enal |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty aldehydes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMUNAKQXJLHODT-VAWYXSNFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.117 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.629 |
| Synonyms | 2-TRIDECEN-1-AL, FEMA 3082, tridec-2-enal, 2-TRIDECEN-1-al, Tridec-2-enal, 2-tridecenal, e-2-tridecenal |
| Substituent Name | Fatty aldehyde, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=O |
| Compound Name | 2-Tridecenal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 196.33 |
| 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 | -3.7425707999999993 |
| Inchi | InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+ |
| Smiles | CCCCCCCCCC/C=C/C=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698436 - 2. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455 - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644111 - 4. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17511354 - 5. Outgoing r'ship
FOUND_INto/from Craibiodendron Yunnanese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all