3-Cyclohexene-1-methanol
PubChem CID: 15512
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| Compound Synonyms | 3-CYCLOHEXENE-1-METHANOL, Cyclohex-3-en-1-ylmethanol, 1679-51-2, 4-(Hydroxymethyl)cyclohexene, 3-Cyclohexene-1-carbinol, 1,2,3,6-Tetrahydrobenzyl alcohol, Cyclohexen-4-ylmethanol, 1-(Hydroxymethyl)-3-cyclohexene, 1,2,3,6-Tetrahydrobenzylalcohol, UNII-94R6Y1S77F, 3-cyclohexenemethanol, 3-cyclohexenylmethanol, DTXSID0044600, 94R6Y1S77F, 1,2,5,6-tetrahydrobenzyl alcohol, 3-cyclohexen-1-methanol, EINECS 216-847-6, MFCD00001574, (Cyclohex-3-enyl)methanol, NSC 158554, NSC-158554, 1-Hydroxymethyl-3-cyclohexene, AI3-24787, 3,4-CYCLOHEXENYLMETHANOL, DTXCID8024600, (CYCLOHEX-1-EN-4-YL)METHANOL, 4-hydroxymethylcyclohexene, Cyclohexen4ylmethanol, NSC158554, 3Cyclohexene1carbinol, Cyclohex3ene1methanol, 3-cyclohexene methanol, 4(Hydroxymethyl)cyclohexene, 1(Hydroxymethyl)3cyclohexene, 3-Cyclohexen-1-ylmethanol #, SCHEMBL628623, (cyclohex-3-en-1-yl)methanol, CHEMBL3188995, 1,2,3,6Tetrahydrobenzyl alcohol, 3-Cyclohexene-1-methanol, 98%, (+/-)-3 cyclohexene-1-methanol, BAA67951, Tox21_302637, AC7844, AKOS009031413, CS-W013655, NCGC00256634-01, SY036929, CAS-1679-51-2, C2435, NS00046072, EN300-19922, Q27271700, (Cyclohex-3-enyl)methanol 100 microg/mL in Acetonitrile, Z104476102, 216-847-6 |
|---|---|
| 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 |
| Deep Smiles | OCCCCC=CC6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.4 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275 |
| Iupac Name | cyclohex-3-en-1-ylmethanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEIYJWQZNGASMA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.013 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.127 |
| Synonyms | 3-cyclohexene-1-methanol |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CO |
| Compound Name | 3-Cyclohexene-1-methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2947663999999999 |
| Inchi | InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2 |
| Smiles | C1CC(CC=C1)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813249 - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1505556 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1505556 - 4. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958564 - 8. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.892840 - 9. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975 - 10. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all