2-Decene-4,6,8-triynoic acid, methyl ester, (Z)-
PubChem CID: 5281309
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| Compound Synonyms | 2739-57-3, cis-Dehydromatricaria ester, 2-Decene-4,6,8-triynoic acid, methyl ester, (Z)-, methyl (Z)-dec-2-en-4,6,8-triynoate, (Z)-Dehydromatricaria ester, SCHEMBL18075477, DTXSID101309961, methyl-cis-2-decen-4,6,8-triynate, C08774, (Z)-2-Decene-4,6,8-triynoic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-dec-2-en-4,6,8-triynoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C11H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBAVIXQTLKRIGP-KTKRTIGZSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.369 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.852 |
| Compound Name | 2-Decene-4,6,8-triynoic acid, methyl ester, (Z)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1615346 |
| Inchi | InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9- |
| Smiles | CC#CC#CC#C/C=C\C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all