Civetone
PubChem CID: 5315941
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| Compound Synonyms | Civetone, cis-Civetone, 542-46-1, (9Z)-cycloheptadec-9-en-1-one, 9-Cycloheptadecen-1-one, (Z)-, 9-Cycloheptadecen-1-one, (9Z)-, Civettone, alpha-trans-, FEMA No. 3425, cycloheptadeca-9-en-1-one, (Z)-Cycloheptadec-9-enone, 9-Cycloheptadecen-1-one, cis-, UNII-P0K30CV1UE, EINECS 208-813-4, NSC 90305, 9-CYCLOHEPTADECEN-1-ONE, BRN 1954923, AI3-38745, 74244-64-7, CIVETONE [MI], P0K30CV1UE, Zibeton, CHEBI:78317, DTXSID80883434, 3-07-00-00524 (Beilstein Handbook Reference), (9Z)-9-CYCLOHEPTADECENE-1-ONE, CYCLOHEPTADECA-9-EN-1-ONE, CIS-, CYCLOHEPTADECA-9-EN-1-ONE [FHFI], cis-9-Cycloheptadecen-1-one, NSC-90305, CIVETTONE, Cycloheptadenen-9-one-1, SCHEMBL284379, DTXCID60212728, NSC90305, Q198354, 208-813-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | O=CCCCCCCC/C=CCCCCCCC%17 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCCCCCCCCCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9Z)-cycloheptadec-9-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H30O |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCC=CCCCCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKVZSBSZTMPBQR-UPHRSURJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.488 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.058 |
| Synonyms | civetone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(C)=O |
| Compound Name | Civetone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 250.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.241941199999999 |
| Inchi | InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1- |
| Smiles | C1CCC/C=C\CCCCCCCC(=O)CCC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croomia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Glehni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Muellerianus (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Uncaria Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all