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Chemical ID: 3964663
Chemical ID:
3964663
Name [?]:
7-[3-hydroxy-2-(3-hydroxyoctyl)-5-oxo-cyclopentyl]heptanoic acid
SMILES [?]:
CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)O)O)O
InChi [?]:
InChI=1/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,17,18,4,16,19,5,15,20,7,8,11,6,14,9,12,10,21,25,13,24,22,23/E:(24,25)/rA:25cCCCCCCCCCCCCOCCCCCCCCOOOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;d12;s9s12;s14;s15;s16;s17;s18;s19;s20;d21;s21;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H36O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.2326 |
Area: | 654.834 |
Solvation: | -5.13822 |
Coulombic: | -67.5898 |
Bond Count [?]
All: | 25 |
Single: | 23 |
Double: | 2 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 356.497 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.56 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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