ChemDB: Chemical Search
Download
Chemical ID: 6678467
Chemical ID:
6678467
Name [?]:
4-methyl-4-(p-tolyl)pentan-2-one
SMILES [?]:
Cc1ccc(cc1)C(C)(C)CC(=O)C
InChi [?]:
InChI=1/C13H18O/c1-10-5-7-12(8-6-10)13(3,4)9-11(2)14/h5-8H,9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,9,10,3,7,4,6,11,2,12,5,8,13/E:(3,4)(5,6)(7,8)/rA:14nCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s8;s8;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.47922 |
Area: | 373.156 |
Solvation: | -1.8497 |
Coulombic: | -8.38189 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 190.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.85 |
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 |
---|