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Chemical ID: 3966750
Chemical ID:
3966750
Name [?]:
octadeca-6,9,12-trienoic acid
SMILES [?]:
CCCCCC=CCC=CCC=CCCCCC(=O)O
InChi [?]:
InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(19,20)/rA:20nCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;w6;s7;s8;w9;s10;s11;w12;s13;s14;s15;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H30O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.962 |
Area: | 591.094 |
Solvation: | -1.81537 |
Coulombic: | -31.7206 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 13 |
Chiral: | 3 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 278.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.85 |
LogP (Chemaxon): | 5.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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