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Chemical ID: 5788486
Chemical ID:
5788486
Name [?]:
7-(3-hydroxy-5-oxo-1-cyclopentenyl)heptanoic acid
SMILES [?]:
C1C(C=C(C1=O)CCCCCCC(=O)O)O
InChi [?]:
InChI=1/C12H18O4/c13-10-7-9(11(14)8-10)5-3-1-2-4-6-12(15)16/h7,10,13H,1-6,8H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:9,10,8,11,7,12,3,1,4,2,5,13,16,6,14,15/E:(15,16)/rA:16cCCCCCOCCCCCCCOOO/rB:s1;s2;d3;s1s4;d5;s4;s7;s8;s9;s10;s11;s12;d13;s13;s2;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.16676 |
Area: | 447.937 |
Solvation: | -4.03167 |
Coulombic: | -50.0624 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 226.269 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.02 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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