Chemical ID: 5208103

Cc1ccc(cc1C)C(=O)CCC(=O)O
Chemical ID:
5208103
Name [?]:
4-(3,4-dimethylphenyl)-4-oxo-butanoic acid
SMILES [?]:
Cc1ccc(cc1C)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C12H14O3/c1-8-3-4-10(7-9(8)2)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,8,3,4,11,12,6,2,7,5,9,13,10,14,15/E:(14,15)/rA:15nCCCCCCCCCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14O3
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:7.39989
Area:399.39
Solvation:-2.58485
Coulombic:-33.7575
Bond Count [?]
All:15
Single:10
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:206.238
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.11
LogP (Chemaxon):2.08

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue