2-Decene-4,6-diynoic acid, methyl ester, (Z)-
PubChem CID: 643924
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| Compound Synonyms | (Z)-2-Lachnophyllum ester, 2-Decene-4,6-diynoic acid, methyl ester, (Z)-, Methyl (Z)-dec-2-en-4,6-diynoate, LWONXTYZMYZRSU-KTKRTIGZSA-N, methyl-(z)-dec-2-en-4,6-diynoate, (Z)-Lachnophyllum acid, methyl ester, methyl (2Z)-dec-2-ene-4,6-diynoate, Methyl (2Z)-2-decene-4,6-diynoate #, 2-decene-4,6-diynoic acid, methyl ester, (2Z)-, InChI=1/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCC#CC#C/C=CC=O)OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-dec-2-en-4,6-diynoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWONXTYZMYZRSU-KTKRTIGZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.252 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.157 |
| Synonyms | cis-dehydromatricaria ester |
| Esol Class | Soluble |
| Functional Groups | CC#CC#C/C=CC(=O)OC |
| Compound Name | 2-Decene-4,6-diynoic acid, methyl ester, (Z)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 176.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4859329999999997 |
| Inchi | InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9- |
| Smiles | CCCC#CC#C/C=C\C(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Indica (Plant) Rel Props:Reference:ISBN:9788172361792 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Nilagirica (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Iris Potaninii (Plant) Rel Props:Source_db:npass_chem_all