Limonen-6-ol, pivalate
PubChem CID: 545235
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| Compound Synonyms | Limonen-6-ol, pivalate, DWANKGPRCZFGFO-UHFFFAOYSA-N, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl pivalate, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl pivalate # |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=CCCCC6OC=O)CC)C)C))))))C=C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) 2,2-dimethylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWANKGPRCZFGFO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.473 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.036 |
| Synonyms | limonen-6-ol, limonen-6-ol pivalate, limonen-6-ol, pivalate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Limonen-6-ol, pivalate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.586600999999999 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)12-8-7-11(3)13(9-12)17-14(16)15(4,5)6/h7,12-13H,1,8-9H2,2-6H3 |
| Smiles | CC1=CCC(CC1OC(=O)C(C)(C)C)C(=C)C |
| Nring | 1.0 |
| 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 Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1653796 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644029 - 5. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935047