ChemDB: Chemical Search
Download
Chemical ID: 5566812
Chemical ID:
5566812
Name [?]:
3-(4,4-diphenyl-1-cyclohexenyl)prop-2-ynoic acid
SMILES [?]:
c1ccc(cc1)C2(CCC(=CC2)C#CC(=O)O)c3ccccc3
InChi [?]:
InChI=1/C21H18O2/c22-20(23)12-11-17-13-15-21(16-14-17,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13H,14-16H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,21,2,6,20,22,3,5,19,23,13,14,11,9,12,8,10,4,18,15,7,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(18,19)(22,23)/rA:23nCCCCCCCCCCCCCCCOOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s7s11;s10;t13;s14;d15;s15;s7;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0681 |
Area: | 518.739 |
Solvation: | -1.90034 |
Coulombic: | -33.8528 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 302.366 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.05 |
LogP (Chemaxon): | 5.29 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|