2-Methylundecanal
PubChem CID: 61031
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| Compound Synonyms | 2-Methylundecanal, 110-41-8, UNDECANAL, 2-METHYL-, Methylnonylacetaldehyde, Aldehyde M.N.A., Aldehyde C-12, Methyl-n-nonylacetaldehyde, 2-Methylhendecanal, 2-methyl Undecanal, Methylnonylacetic aldehyde, Aldehyde C-12 mna, Methyl n-nonyl acetaldehyde, Methyl nonyl acetic aldehyde, 2-Methyl-1-undecanal, FEMA No. 2749, Methyl nonyl acetaldehyde, Methyl n-nonyl acetic aldehyde, UNII-S94QNS2VY5, EINECS 203-765-0, S94QNS2VY5, NSC 46127, Aldehyde C-12, M.N.A., BRN 1758291, DTXSID9047629, AI3-03960, NSC-46127, 2-METHYL-UNDECANAL, 2-METHYLUNDECANAL [FCC], DTXCID7027629, 2-METHYLUNDECANAL [FHFI], EC 203-765-0, 4-01-00-03383 (Beilstein Handbook Reference), 2-METHYL UNDECANAL (ALDEHYDE C-12 MNA), 2Methylhendecanal, Aldehyde MNA, Undecanal, 2methyl, methylnonylacetaldehyd, Methylnnonylacetaldehyde, 2-Methylnonylacetaldehyde, Methyl nnonyl acetaldehyde, Aldehyde C12, M.N.A., SCHEMBL22700, Methyl nnonyl acetic aldehyde, CHEMBL3182849, FEMA 2749, CHEBI:229419, 2-Methylundecanal, >=94%, FCC, NSC46127, Tox21_302620, BBL027630, MFCD00006990, STL373574, AKOS009159277, NCGC00256900-01, CAS-110-41-8, VS-08572, DB-040918, NS00006638, E77645, Q209447, 203-765-0 |
|---|---|
| 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 | CCCCCCCCCCC=O))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Description | It is used as a food additive . |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, Q03181, P04792 |
| Iupac Name | 2-methylundecanal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFAVNWJJYQAGNB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.781 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.478 |
| Synonyms | 2-Methylnonylacetaldehyde, Aldehyde MNA, FEMA 2749, Aldehyde mna, 2-methylundecanal |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | 2-Methylundecanal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 184.32 |
| 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 | -3.4884025999999997 |
| Inchi | InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3 |
| Smiles | CCCCCCCCCC(C)C=O |
| Nring | 0.0 |
| 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 Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699217