ChemDB: Chemical Search
Download
Chemical ID: 5177722
Chemical ID:
5177722
Name [?]:
3-methyl-3-(2-oxoethyl)-4-phenyl-4-(p-tolyl)pentanoic acid
SMILES [?]:
Cc1ccc(cc1)C(C)(c2ccccc2)C(C)(CC=O)CC(=O)O
InChi [?]:
InChI=1/C21H24O3/c1-16-9-11-18(12-10-16)21(3,17-7-5-4-6-8-17)20(2,13-14-22)15-19(23)24/h4-12,14H,13,15H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,17,9,13,12,14,11,15,3,7,4,6,18,19,21,2,10,5,22,16,8,20,23,24/E:(5,6)(7,8)(9,10)(11,12)(23,24)/rA:24cCCCCCCCCCCCCCCCCCCCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s8;s10;d11;s12;d13;d10s14;s8;s16;s16;s18;d19;s16;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.99661 |
Area: | 479.046 |
Solvation: | -2.97954 |
Coulombic: | -36.2657 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 324.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.47 |
LogP (Chemaxon): | 4.72 |
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 |
---|