Chemical ID: 5209464

CCCCCc1cc(cc(c1C(=O)O)OC)OC(=O)c2c(cc(cc2O)OC)CC(=O)CCCCC
Chemical ID:
5209464
Name [?]:
4-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyl]oxy-2-methoxy-6-pentyl-benzoic acid
SMILES [?]:
CCCCCc1cc(cc(c1C(=O)O)OC)OC(=O)c2c(cc(cc2O)OC)CC(=O)CCCCC
InChi [?]:
InChI=1/C28H36O8/c1-5-7-9-11-18-14-22(17-24(35-4)26(18)27(31)32)36-28(33)25-19(13-20(29)12-10-8-6-2)15-21(34-3)16-23(25)30/h14-17,30H,5-13H2,1-4H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,36,28,16,2,35,3,34,4,33,5,32,29,7,22,24,9,6,21,30,23,8,25,10,20,11,12,18,31,26,13,14,19,27,15,17/E:(31,32)/rA:36nCCCCCCCCCCCCOOOCOCOCCCCCCOOCCCOCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s10;s15;s8;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s23;s27;s21;s29;d30;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36O8
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:11.5843
Area:762.649
Solvation:-7.48193
Coulombic:-83.868
Bond Count [?]
All:37
Single:28
Double:9
Rotors:16
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:500.581
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:7.81
LogP (Chemaxon):6.7

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