Dehydrolinalool
PubChem CID: 62842
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| Compound Synonyms | 3,7-Dimethyloct-6-en-1-yn-3-ol, 29171-20-8, Dehydrolinalool, 3,7-Dimethyl-6-octen-1-yn-3-ol, 6-Octen-1-yn-3-ol, 3,7-dimethyl-, 2-Dehydrolinalool, Linalool, dehydro-, (+/-)-dehydrolinalool, Dehydro-.beta.-linalool, (E)-3,7-Dimethyl-1,5,7-octatrien-3-ol, Dehydrolinalool, (+/-)-, EINECS 249-482-6, AI3-25065, L06OT2435M, beta-Linalool, dehydro-, MFCD00129075, DTXSID6057588, EC 249-482-6, 2,7-Dimethyl-7-octen-5-yn-4-ol, 2,6-DIMETHYL-2-OCTEN-7-YN-6-OL, 3,7-DIMETHYL-3-HYDROXY-6-OCTEN-1-YNE, Linalool, dehydro- (6CI), Dehydro-Linalool, Linalool, dehydro, 2,6-Dimethyl-2-octen-7-yn-6-ol, 3,7-Dimethyl-3-hydroxy-6-octen-1-yne, Dehydro-beta-linalool, Dehydrolinalool, 3,7Dimethyloct6en1yn3ol, Linalool, dehydro (6CI), Linalool, dehydro-(6CI), DEHYDRO-BETA-LINALOOL, 6Octen1yn3ol, 3,7dimethyl, UNII-L06OT2435M, SCHEMBL2227167, DTXCID20813876, CHEBI:171913, EBA17120, 3,7-dimethyl-6-octen-1-in-3-ol, BBL028245, STK709234, AKOS005522626, FS-4949, SY083800, DB-105233, CS-0158582, D5752, NS00009001, ( inverted exclamation markA)-Dehydrolinalool, D84169, 3,7-dimethyl-oct-6-en-1-yn-3-ol, AldrichCPR, EN300-2510794, A1-01870, Q27893849 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C#CCCCC=CC)C)))))O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-6-en-1-yn-3-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWTIDNZYLFTNQQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.04 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.374 |
| Synonyms | 2,7-Dimethyl-7-octen-5-yn-4-ol, 3,7-Dimethyl-6-octen-1-yn-3-ol, 3,7-Dimethyloct-6-en-1-yn-3-ol, Dehydro-linalool, Linalool, dehydro- (6ci), Dehydrolinalool, Dehydro-beta-linalool, dehydro linalool |
| Esol Class | Very soluble |
| Functional Groups | C#CC, CC=C(C)C, CO |
| Compound Name | Dehydrolinalool |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9718694 |
| Inchi | InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3 |
| Smiles | CC(=CCCC(C)(C#C)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ynones |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643979 - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all