ChemDB: Chemical Search
Download
Chemical ID: 4732462
Chemical ID:
4732462
Name [?]:
2,2-dimethyl-1-phenyl-butan-1-one
SMILES [?]:
CCC(C)(C)C(=O)c1ccccc1
InChi [?]:
InChI=1/C12H16O/c1-4-12(2,3)11(13)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,5,2,11,10,12,9,13,8,6,3,7/E:(2,3)(6,7)(8,9)/rA:13nCCCCCCOCCCCCC/rB:s1;s2;s3;s3;s3;d6;s6;s8;d9;s10;d11;d8s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.31406 |
Area: | 348.413 |
Solvation: | -1.39627 |
Coulombic: | -11.0035 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 176.255 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.18 |
LogP (Chemaxon): | 3.61 |
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 |
---|