3(10)-Caren-4-ol, acetoacetic acid ester
PubChem CID: 538448
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| Compound Synonyms | 3(10)-Caren-4-ol, acetoacetic acid ester, DHNXISVLIUCUHP-UHFFFAOYSA-N, 7,7-Dimethyl-4-methylenebicyclo[4.1.0]hept-3-yl 3-oxobutanoate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC2C1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | CC=O)CC=O)OCCCCCC6=C)))C3C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Keto acids and derivatives |
| Scaffold Graph Node Level | CC1CCC2CC2C1 |
| Classyfire Subclass | Beta-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl) 3-oxobutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHNXISVLIUCUHP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.242 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.363 |
| Synonyms | 3(10)-caren-4-ol,acetoacetic acid ester |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, COC(C)=O |
| Compound Name | 3(10)-Caren-4-ol, acetoacetic acid ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3893281999999996 |
| Inchi | InChI=1S/C14H20O3/c1-8-5-10-11(14(10,3)4)7-12(8)17-13(16)6-9(2)15/h10-12H,1,5-7H2,2-4H3 |
| Smiles | CC(=O)CC(=O)OC1CC2C(C2(C)C)CC1=C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644111 - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all