ChemDB: Chemical Search
Download
Chemical ID: 5207529
Chemical ID:
5207529
Name [?]:
3-(3-methoxyphenyl)-3-methyl-butanoic acid
SMILES [?]:
CC(C)(CC(=O)O)c1cccc(c1)OC
InChi [?]:
InChI=1/C12H16O3/c1-12(2,8-11(13)14)9-5-4-6-10(7-9)15-3/h4-7H,8H2,1-3H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,15,10,9,11,13,4,8,12,5,2,6,7,14/E:(1,2)(13,14)/rA:15nCCCCCOOCCCCCCOC/rB:s1;s2;s2;s4;d5;s5;s2;s8;d9;s10;d11;d8s12;s12;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.48552 |
Area: | 383.016 |
Solvation: | -3.08987 |
Coulombic: | -34.2464 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 208.254 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.58 |
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 |
---|