Pentadecanal
PubChem CID: 17697
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| Compound Synonyms | PENTADECANAL, 2765-11-9, 1-pentadecanal, n-pentadecanal, Pentadecanal-, pentadecaldehyde, PXR39QX5Q7, UNII-PXR39QX5Q7, DTXSID5062633, CHEBI:17302, EINECS 220-435-1, 1-Pentadecanal, Pentadecaldehyde, n-Pentadecanal, Pentadecanaldehyde, Pentadecyl Aldehyde, pentadecan-15-one, MFCD12911660, SCHEMBL120108, QSPL 086, CHEMBL5410059, DTXCID7037715, STR09264, LMFA06000083, AKOS013844767, CS-W004304, NS00049092, P1869, C01948, Q27102309, 220-435-1 |
|---|---|
| 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 | CCCCCCCCCCCCCCC=O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from essential oil of Cinnamomum micranthum and from lemon oil (Citrus limon). Pentadecanal is found in many foods, some of which are lemon, herbs and spices, citrus, and coriander. |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 131.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentadecanal |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty aldehydes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGQJZNCFDLXSIJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.488 |
| Rotatable Bond Count | 13.0 |
| State | Liquid |
| Logd | 1.366 |
| Synonyms | 1-Pentadecanal, n-Pentadecanal, N-Pentadecanal, 1-pentadecanal, pentadecanal |
| Substituent Name | Fatty aldehyde, Alpha-hydrogen aldehyde, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=O |
| Compound Name | Pentadecanal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 226.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.487004799999999 |
| Inchi | InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3 |
| Smiles | CCCCCCCCCCCCCCC=O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty aldehydes |
| Np Classifier Superclass | Fatty acyls |
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