(4-Propan-2-ylcyclohexa-1,3-dien-1-yl)methanol
PubChem CID: 556567
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| Compound Synonyms | 1335-14-4, 1413-55-4, (4-propan-2-ylcyclohexa-1,3-dien-1-yl)methanol, Cyclohexadienemethanol, 4-(1-methylethyl)-, (4-Isopropyl-1,3-cyclohexadien-1-yl)methanol, p-Menthadien-7-ol, Anthemol, 4-isopropyl-1,3-cyclohexadienemethanol, 1,3-Cyclohexadiene-1-methanol, 4-(1-methylethyl)-, p-mentha-1,3-dien-7-ol, SCHEMBL1427812, DTXSID50928149, HBKLKBUNCSHWKO-UHFFFAOYSA-N, 4-(1-Methylethyl)cyclohexadienemethanol, (4-Isopropyl-1,3-cyclohexadien-1-yl)methanol #, [4-(Propan-2-yl)cyclohexa-1,3-dien-1-yl]methanol |
|---|---|
| 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 | Monocyclic monoterpenoids |
| Deep Smiles | OCC=CC=CCC6))CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Anthemol is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Anthemol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Anthemol can be found in roman camomile, which makes anthemol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-propan-2-ylcyclohexa-1,3-dien-1-yl)methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Inchi Key | HBKLKBUNCSHWKO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | p-mentha-1,3-dren-7-ol |
| Esol Class | Soluble |
| Functional Groups | CC1=CC=C(C)CC1, CO |
| Compound Name | (4-Propan-2-ylcyclohexa-1,3-dien-1-yl)methanol |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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 |
| Inchi | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8,11H,4,6-7H2,1-2H3 |
| Smiles | CC(C)C1=CC=C(CC1)CO |
| 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 Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Obliqua (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207