Hexadecanolactone
PubChem CID: 7984
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| Compound Synonyms | 16-Hexadecanolide, 109-29-5, OXACYCLOHEPTADECAN-2-ONE, Hexadecanolide, hexadecanolactone, Cyclohexadecanolide, 16-Hexadecanolactone, 1,16-Hexadecanolide, Juniperic acid lactone, Dihydroambrettolide, 1,16-Hexadecalactone, 1,16-Hexadecanolactone, 16-Hydroxyhexadecanoic acid lactone, 1-oxacycloheptadecan-2-one, NSC 33546, EINECS 203-662-0, BRN 0148631, DTXSID4047622, AI3-37208, 64E2HO00C7, MFCD00039668, NSC-33546, Hexadecanoic acid, 16-hydroxy-, omicron-lactone, DTXCID2027622, 5-17-09-00108 (Beilstein Handbook Reference), NSC33546, HEXADECANOIC ACID, 16-HYDROXY-, O-LACTONE, juniper muscone, UNII-64E2HO00C7, JUNIPERIC ACID, LACTONE, hexadecano-16-lactone, 2-Oxacyclo-heptadecanone, 16-Hexadecanolide, 97%, SCHEMBL111372, HEXADECANOLACTONE [INCI], CHEMBL3189021, CHEBI:179821, Hexadecanolide, >=98%, stabilized, Tox21_302621, CCG-36363, Hexadecanoic acid, .omicron.-lactone, LMFA07040054, 16-Hexadecanolide, reference material, AKOS040744516, 16-Hexadecanolide, analytical standard, NCGC00256920-01, AS-81214, CAS-109-29-5, FH153651, SY038613, DB-040861, HY-119392, CS-0068061, H1219, NS00012529, F10387, Hexadecanoic acid, 16-hydroxy-, .omicron.-lactone, Q21099108, 203-662-0 |
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| 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 | CC1CCCCCCCCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | O=CCCCCCCCCCCCCCCCO%17 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCCCCCCCCCCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | oxacycloheptadecan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCCCCCCO1 |
| Inchi Key | LOKPJYNMYCVCRM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 16-hexadecanolide, oxacycloheptadecan-2-one |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexadecanolactone |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 |
| Smiles | C1CCCCCCCC(=O)OCCCCCCC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1739