Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, acetate
PubChem CID: 88693
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| Compound Synonyms | beta-Terpinyl acetate, 10198-23-9, 1-Methyl-4-(1-methylvinyl)cyclohexyl acetate, p-Menth-8-en-1-ol, acetate, 20777-47-3, Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, acetate, cis-.beta.-terpinyl acetate, 59632-85-8, (1-methyl-4-prop-1-en-2-ylcyclohexyl) acetate, JV30N10OSL, 5UD7JF4791, Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, 1-acetate, 1-Methyl-4-(prop-1-en-2-yl)cyclohexyl acetate, Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, acetate, cis-, Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, 1-acetate, trans-, Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, acetate, cis- (9CI), beta-Terpinyl acetate, cis-, UNII-MOC5APT5TH, UNII-JV30N10OSL, beta-Terpinyl acetate, trans-, UNII-5UD7JF4791, cis-1-Methyl-4-(1-methylvinyl)cyclohexyl acetate, cis-terpenyl acetate, EINECS 233-494-3, EINECS 244-028-3, EINECS 261-828-8, MOC5APT5TH, .beta.-Terpinyl acetate, cis-beta-terpinyl acetate, .beta.-Terpineol, acetate, trans-beta-terpinyl acetate, P-menth-8-en-1-ol acetate, trans-1-Methyl-4-(1-methylvinyl)cyclohexyl acetate, SCHEMBL3323883, DTXSID6051510, TERPINEOL ACETATE, BETA-, CHEBI:32327, URVNHQCLMBMWIW-HAQNSBGRSA-N, URVNHQCLMBMWIW-TXEJJXNPSA-N, DTXSID701176940, DTXSID701192821, TRANS-.BETA.-TERPINYL ACETATE, AKOS015841063, .BETA.-TERPINYL ACETATE, CIS-, LMPR0102090046, .BETA.-TERPINYL ACETATE, TRANS-, 4-Isopropenyl-1-methylcyclohexyl acetate, FEMA NO. 3047, (.BETA.,CIS)-, NS00012936, NS00085308, NS00088035, P-MENTH-8-EN-1-OL, ACETATE, CIS-, FEMA NO. 3047, (.BETA.,TRANS)-, Q27114875, Q27262888, Q27281706, CYCLOHEXANOL, 1-METHYL-4-(1-METHYLETHENYL)-, ACETATE, TRANS- |
|---|---|
| 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=O)OCC)CCCCC6))C=C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-methyl-4-prop-1-en-2-ylcyclohexyl) acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | URVNHQCLMBMWIW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.246 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.178 |
| Synonyms | β-terpinyl acetate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, acetate |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.805698 |
| Inchi | InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3 |
| Smiles | CC(=C)C1CCC(CC1)(C)OC(=O)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 Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1552205 - 2. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1588171 - 3. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698590 - 5. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895183 - 6. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152 - 8. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1211561 - 9. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all