Phthalic acid, heptyl tridec-2-yn-1-yl ester
PubChem CID: 6423517
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| Compound Synonyms | Phthalic acid, heptyl tridec-2-yn-1-yl ester, IIAHWPBEYQIBEQ-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-heptyl 2-O-tridec-2-ynyl benzene-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C28H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIAHWPBEYQIBEQ-UHFFFAOYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -7.251 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.745 |
| Compound Name | Phthalic acid, heptyl tridec-2-yn-1-yl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.710718000000002 |
| Inchi | InChI=1S/C28H42O4/c1-3-5-7-9-10-11-12-13-14-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-15-8-6-4-2/h17-18,21-22H,3-15,19,23-24H2,1-2H3 |
| Smiles | CCCCCCCCCCC#CCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients