ChemDB: Chemical Search
Download
Chemical ID: 3990080
Chemical ID:
3990080
Name [?]:
2-(4-propanoylphenoxy)acetic acid
SMILES [?]:
CCC(=O)c1ccc(cc1)OCC(=O)O
InChi [?]:
InChI=1/C11H12O4/c1-2-10(12)8-3-5-9(6-4-8)15-7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,7,9,12,5,8,3,13,4,14,15,11/E:(3,4)(5,6)(13,14)/rA:15nCCCOCCCCCCOCCOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.61402 |
Area: | 397.502 |
Solvation: | -4.32353 |
Coulombic: | -41.7667 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 208.211 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.27 |
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 |
---|