3,7,11-Trimethyl-1-dodecanol
PubChem CID: 138824
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| Compound Synonyms | 3,7,11-Trimethyl-1-dodecanol, hexahydrofarnesol, 6750-34-1, 3,7,11-trimethyldodecan-1-ol, 1-Dodecanol, 3,7,11-trimethyl-, Hexa-hydro-farnesol, 1-Dodecanol,3,7,11-trimethyl-, FARNESANOL, 66J3UW66VV, UNII-66J3UW66VV, CHEBI:84239, DTXSID70880730, 3,7,11-trimethyldodecanol, SCHEMBL95500, QSPL 138, 1-Dodececanol,3,7,11-trimethyl, DTXCID301022092, GAA75034, NS00095930, EN300-135888, G64115, Q27157608 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | OCCCCCCCCCCCC)C)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7,11-trimethyldodecan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDPUXESLSOZSIB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -5.688 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.018 |
| Synonyms | Hexahydrofarnesol, hexa-hydro-farnesol, hexahydrofarnesol |
| Esol Class | Moderately soluble |
| Functional Groups | CO |
| Compound Name | 3,7,11-Trimethyl-1-dodecanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 228.41 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.420304 |
| Inchi | InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3 |
| Smiles | CC(C)CCCC(C)CCCC(C)CCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800 - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all