Structure Database (LMSD)
Common Name
5-(heptadeca-9E,11Z,16-trienyl)resorcinol
Systematic Name
5-(heptadeca-9E,11Z,16-trienyl)benzene-1,3-diol
Synonyms
- 5-heptadeca-9'E,11'Z,16-trienylresorcinol
3D model of 5-(heptadeca-9E,11Z,16-trienyl)resorcinol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Merulius incarnatus
(#1045806)
Agaricomycetes
(#155619)
5-alkylresorcinols from Merulius incarnatus.,
J Nat Prod, 2006
J Nat Prod, 2006
Pubmed ID:
16643059
String Representations
InChiKey (Click to copy)
CRWZHBSCOWOZJQ-NMMTYZSQSA-N
InChi (Click to copy)
InChI=1S/C23H34O2/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/h2,6-9,18-20,24-25H,1,3-5,10-17H2/b7-6-,9-8+
SMILES (Click to copy)
C1(CCCCCCCC/C=C/C=C\CCCC=C)=CC(O)=CC(O)=C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
1
Rotatable Bonds
14
Van der Waals Molecular Volume
384.94
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
6.84
Molar Refractivity
108.12
Admin
Created at
10th Mar 2024
Updated at
10th Mar 2024