ChemDB: Chemical Search
Download
Chemical ID: 4254493
Chemical ID:
4254493
Name [?]:
3-isobutoxybenzaldehyde
SMILES [?]:
CC(C)COc1cccc(c1)C=O
InChi [?]:
InChI=1/C11H14O2/c1-9(2)8-13-11-5-3-4-10(6-11)7-12/h3-7,9H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,8,9,7,11,12,4,2,10,6,13,5/E:(1,2)/rA:13nCCCCOCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.19201 |
Area: | 366.683 |
Solvation: | -2.97507 |
Coulombic: | -15.7788 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 178.228 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.68 |
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 |
---|