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Chemical ID: 6497039
Chemical ID:
6497039
Name [?]:
2-(cyclododecylcarbamoyl)benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)NC2CCCCCCCCCCC2)C(=O)O
InChi [?]:
InChI=1/C20H29NO3/c22-19(17-14-10-11-15-18(17)20(23)24)21-16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,14-16H,1-9,12-13H2,(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:16,15,17,14,18,13,19,12,20,1,2,11,21,6,3,10,5,4,7,22,9,8,23,24/E:(2,3)(4,5)(6,7)(8,9)(12,13)(23,24)/rA:24nCCCCCCCONCCCCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s10s20;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.76935 |
Area: | 501.765 |
Solvation: | -2.77478 |
Coulombic: | -51.3837 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.449 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.28 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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