Lachnophyllum Ester
PubChem CID: 642290
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| Compound Synonyms | Lachnophyllum ester, cis-Lachnophyllum ester, methyl (E)-dec-2-en-4,6-diynoate, LACHNOPHYLLUM ESTER, CIS, 3788-06-5, 505-01-1, 2-Decene-4,6-diynoic acid, methyl ester, (E)-, CHEBI:6347, DTXSID70191313, (E)-2-Decene-4,6-diynoic acid methyl ester, (Z)-2-Lachnophyllum ester, 2-Decene-4,6-diynoic acid, methyl ester, (Z)-, (Z)-Lachnophyllum ester, CHEMBL2269913, DTXCID80113804, methyl(e)-2-decene-4,6-diynoate, NSC93043, LMFA07010713, NSC 93043, NSC-93043, (e)-2-Decene-4,6-diynoate methyl ester, C08453, Q27107153 |
|---|---|
| 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=C/C=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 | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-dec-2-en-4,6-diynoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O2 |
| Inchi Key | LWONXTYZMYZRSU-MDZDMXLPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e)-2-lachnophyllum ester, cis-lachnophyllum ester, lachnophyllum ester |
| Esol Class | Soluble |
| Functional Groups | CC#CC#C/C=C/C(=O)OC |
| Compound Name | Lachnophyllum Ester |
| 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 |
| 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 |
| 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 Bergia Capensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erigeron Aegyptiacus (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451 - 4. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451