13-Methyloxacyclotetradecan-2-one
PubChem CID: 534607
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| Compound Synonyms | 13-Methyloxacyclotetradecan-2-one, 12-Methyl-13-tridecanolide, 13-methyl-oxacyclotetradecan-2-one, 57092-32-7, 12-Methyltridecanolid, Oxacyclotetradecan-2-one, 13-methyl-, SCHEMBL547347, CHEBI:179326, NFNWPPOMMYDNFQ-UHFFFAOYSA-N, DTXSID101016316, 13-Methyloxacyclotetradecan-2-one #, Palmitic acid, isooctyl ester (8CI), 13-METHYL-1-OXACYCLOTETRADECAN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCCCCCCCC=O)OC%14 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCCCCCCCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-methyl-oxacyclotetradecan-2-one |
| Class | Macrolides and analogues |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H26O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCCCO1 |
| Inchi Key | NFNWPPOMMYDNFQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 13-Methyloxacyclotetradecan-2-one, 6-Methylheptyl palmitate, Hexadecanoic acid isooctyl ester, Isooctyl palmitate, Palmitic acid, iso octyl ester, Palmitic acid, isooctyl ester, Palmitic acid, isooctyl ester (8ci), 12-Methyl-13-tridecanolide, 12-methyl-13-tridecanolide, 12-methyl-omega-tridecanolide |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 13-Methyloxacyclotetradecan-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3 |
| Smiles | CC1CCCCCCCCCCC(=O)OC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Macrolides and analogues |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279