Isopulegyl acetate
PubChem CID: 94579
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| Compound Synonyms | Isopulegyl acetate, Isopulegol acetate, 57576-09-7, FEMA No. 2965, R3C4VQ5WQM, [(1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate, p-Menth-8-en-3-ol acetate, EINECS 260-820-1, NSC 403868, NSC-403868, ISOPULEGYL ACETATE [FHFI], DTXSID60904398, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, 1-acetate, (1R,2S,5R)-, ISOPULEGOLACETATE, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, acetate, (1R,2S,5R)-, (1R,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl acetate, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, acetate, (1theta-(1alpha,2beta,5alpha))-, neo-iso-isopulegol acetate, UNII-R3C4VQ5WQM, ((1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl) acetate, NSC403868, NSC-71930, SCHEMBL560313, CHEMBL3120645, FEMA 2965, CHEBI:172063, DTXCID401333553, NSC71930, AKOS006273570, Q27287738, 260-820-1 |
|---|---|
| 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 |
| Deep Smiles | C[C@@H]CC[C@H][C@@H]C6)OC=O)C))))C=C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring agent. (-)-Isopulegol acetate is found in peppermint. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HLHIVJRLODSUCI-ADEWGFFLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 3.0 |
| Synonyms | (-)-Isopulegol acetate, (1R,3R,4S)-(-)-p-Menth-8-en-3-ol acetate, 1-Methyl-4-isopropenylcyclohexan-3-yl acetate, 2-Isopropenyl-5-methylcyclohexyl acetate, 5-Methyl-2-(1-methylethenyl)cyclohexanol acetate, Cyclohexanol, 5-methyl-2-(1-methylethenyl), acetate, FEMA 2965, Isopropenylcyclohexan-3-ol acetate, Isopulegol acetate, Isopulegolacetate, Isopulegyl acetate, p-Menth-8-en-3-yl acetate, Isopulegol acetic acid, P-Menth-8-en-3-yl acetate, (1R,2S,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexyl acetic acid, (-)-Isopulegol acetic acid, iso(iso)pulegyl acetate, iso-isopulegol acetate, iso-pulegyl acetate, isopulegol acetate, isopulegyl acetate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC |
| Compound Name | Isopulegyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0828979999999997 |
| Inchi | InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1554 - 2. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9712227 - 3. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corymbia Torelliana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700149 - 5. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699780 - 6. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643609 - 7. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895152 - 10. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643526 - 11. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643892 - 12. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699518 - 13. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<434::aid-ffj935>3.0.co;2-0 - 14. Outgoing r'ship
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FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699290 - 16. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698958