5-(12-Heptadecenyl)-1,3-benzenediol
PubChem CID: 131752391
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| Compound Synonyms | 5-(12-Heptadecenyl)-1,3-benzenediol, 5-(12-Heptadecenyl)resorcinol, CHEBI:231082, 5-(12-Heptadecenyl)-1,3-benzenediol, 9CI, 5-[(E)-heptadec-11-enyl]benzene-1,3-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of peel of mango fruit (Mangifera indica). 5-(12-Heptadecenyl)-1,3-benzenediol is found in mango and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-heptadec-11-enyl]benzene-1,3-diol |
| Nih Violation | True |
| Class | Phenols |
| Xlogp | 9.2 |
| Superclass | Benzenoids |
| Is Pains | False |
| Subclass | Benzenediols |
| Molecular Formula | C23H38O2 |
| Inchi Key | HUHFXXDYKXJMCS-VOTSOKGWSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | 5-(12-Heptadecenyl)-1,3-benzenediol, 9CI, 5-(12-Heptadecenyl)resorcinol, 5-(Heptadec-12-enyl)resorcinol, 5-[(12Z)-heptadec-12-en-1-yl]benzene-1,3-diol, 5-(12-Heptadecenyl)-1,3-benzenediol, 9ci, 5-[(12Z)-Heptadec-12-en-1-yl]benzene-1,3-diol |
| Compound Name | 5-(12-Heptadecenyl)-1,3-benzenediol |
| Kingdom | Organic compounds |
| Exact Mass | 346.287 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 346.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,18-20,24-25H,2-5,8-17H2,1H3/b7-6+ |
| Smiles | CCCCC/C=C/CCCCCCCCCCC1=CC(=CC(=C1)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Resorcinols |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:fooddb_chem_all