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Chemical ID: 6400090
Chemical ID:
6400090
Name [?]:
6-(dodecylcarbamoyl)bicyclo[2.2.1]hept-2-ene-5-carboxylic acid
SMILES [?]:
CCCCCCCCCCCCNC(=O)C1C2CC(C1C(=O)O)C=C2
InChi [?]:
InChI=1/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-14-22-20(23)18-16-12-13-17(15-16)19(18)21(24)25/h12-13,16-19H,2-11,14-15H2,1H3,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,6,7,8,9,10,11,25,24,12,18,17,19,16,20,14,21,13,15,22,23/E:(24,25)/rA:25cCCCCCCCCCCCCNCOCCCCCCOOCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;s19;s17d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H35NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 12.7809 |
Area: | 628.016 |
Solvation: | -2.91953 |
Coulombic: | -49.547 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 349.508 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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