Chemical ID: 4953903

CCOc1ccc(c(c1)C)C(=O)CCC(=O)O
Chemical ID:
4953903
Name [?]:
4-(4-ethoxy-2-methyl-phenyl)-4-oxo-butanoic acid
SMILES [?]:
CCOc1ccc(c(c1)C)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C13H16O4/c1-3-17-10-4-5-11(9(2)8-10)12(14)6-7-13(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,2,5,6,13,14,9,8,4,7,11,15,12,16,17,3/E:(15,16)/rA:17nCCOCCCCCCCCOCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16O4
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:7.15676
Area:438.447
Solvation:-3.8044
Coulombic:-40.3711
Bond Count [?]
All:17
Single:12
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:236.264
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.01
LogP (Chemaxon):1.7

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