Chemical ID: 6423899

COc1ccc(cc1)C(=O)CC2(CCCCC2)C(=O)O
Chemical ID:
6423899
Name [?]:
1-[2-(4-methoxyphenyl)-2-oxo-ethyl]cyclohexane-1-carboxylic acid
SMILES [?]:
COc1ccc(cc1)C(=O)CC2(CCCCC2)C(=O)O
InChi [?]:
InChI=1/C16H20O4/c1-20-13-7-5-12(6-8-13)14(17)11-16(15(18)19)9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,5,7,4,8,13,17,11,6,3,9,18,12,10,19,20,2/E:(3,4)(5,6)(7,8)(9,10)(18,19)/rA:20nCOCCCCCCCOCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s15;s12s16;s12;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20O4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:7.06983
Area:457.634
Solvation:-4.37102
Coulombic:-41.5547
Bond Count [?]
All:21
Single:16
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:276.328
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.01
LogP (Chemaxon):2.81

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