p-MENTH-1-EN-9-OL
PubChem CID: 86753
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| Compound Synonyms | p-Menth-1-en-9-ol, (+)-p-menth-1-en-9-ol, 18479-68-0, p-Menth-1-ene-9-ol, 2-(4-methylcyclohex-3-en-1-yl)propan-1-ol, 3-Cyclohexene-1-ethanol, .beta.,4-dimethyl-, 13835-75-1, 5F602CF6QF, p-Mentha-1-en-9-ol, EINECS 242-366-6, beta,4-Dimethylcyclohex-3-ene-1-ethanol, (+)-p-Mentha-1-en-9-ol, 3-Cyclohexene-1-ethanol, beta,4-dimethyl-, FEMA NO. 4508, DTXSID00864841, (+/-)-P-MENTH-1-EN-9-OL, P-MENTH-1-EN-9-OL, (+/-)-, 2-(4-Methyl-3-cyclohexen-1-yl)-1-propanol, menth-1-en-9-ol, para-menth-1-ene-9-ol, UNII-5F602CF6QF, EINECS 237-548-7, 2-(4-methyl-1-cyclohex-3-enyl)propan-1-ol, SCHEMBL309591, menth-2-en-1-ol (cis-para-), ZTYHGIAOVUPAAH-UHFFFAOYSA-, DTXCID00813314, 3-Cyclohexene-1-ethanol, beta,4-dimethyl-, (R-(R*,R*))-, 3-Cyclohexene-1-ethanol, .beta.,4-dimethyl-, [R-(R*,R*)]-, AKOS015916698, (4R,8R)-(+)-p-Menth-1-en-9-ol, (4R,8S)-(+)-p-Menth-1-en-9-ol, beta,4-Dimethyl-3-Cyclohexene-1-ethanol, DB-065491, 2-(4-Methyl-3-cycohexen-1-yl)-1-propanol, b,4-Dimethyl-3-cyclohexene-1-ethanol, 9CI, NS00051815, p-Menth-1-en-9-ol, (4R,8R)-(+)-, Q27261954, beta,4-Dimethyl-(R-(R*,R*))-3-Cyclohexene-1-ethanol, InChI=1/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | OCCCCCC=CC6))C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Vaccinium myrtillus (bilberry) and tangerine oil. p-Menth-1-en-9-ol is found in many foods, some of which are bilberry, citrus, lemon, and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 149.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylcyclohex-3-en-1-yl)propan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTYHGIAOVUPAAH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.589 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.285 |
| Synonyms | (+)-p-Menth-1-en-9-ol,mixture of isomers, (+)-p-Mentha-1-en-9-ol, (4R,8R)-(+)-P-Menth-1-en-9-ol, (4R,8S)-(+)-P-Menth-1-en-9-ol, 2-(4-Methyl-3-cyclohexen-1-yl)-1-propanol, 2-(4-Methyl-3-cycohexen-1-yl)-1-propanol, 3-Cyclohexene-1-ethanol, beta,4-dimethyl-, 3-Cyclohexene-1-ethanol, beta,4-dimethyl-, (R-(R*,R*))-, b,4-Dimethyl-3-cyclohexene-1-ethanol, 9CI, beta,4-Dimethyl-(R-(r*,r*))-3-cyclohexene-1-ethanol, beta,4-Dimethyl-3-cyclohexene-1-ethanol, beta,4-Dimethylcyclohex-3-ene-1-ethanol, Menth-1-en-9-ol, p-Menth-1-en-9-ol, (4R,8R)-(+)-, p-Menth-1-en-9-ol, (4R,8S)-(+)-, p-Menth-1-ene-9-ol, p-mentha-1-en-9-ol, (+)-P-Menth-1-en-9-ol,mixture OF isomers, (+)-P-Mentha-1-en-9-ol, b,4-Dimethyl-3-cyclohexene-1-ethanol, 9ci, P-Menth-1-ene-9-ol, P-Mentha-1-en-9-ol, menth-1-en-9-ol (para), p-menth-1-en-9-ol |
| Substituent Name | Menthane monoterpenoid, Monocyclic monoterpenoid, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | p-MENTH-1-EN-9-OL |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0503686 |
| Inchi | InChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3 |
| Smiles | CC1=CCC(CC1)C(C)CO |
| Nring | 1.0 |
| 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 Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407 - 2. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700965 - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1043399 - 6. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644113 - 7. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699486 - 8. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all