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Chemical ID: 6681577
Chemical ID:
6681577
Name [?]:
dodec-2-enedioic acid
SMILES [?]:
C(CCCCC(=O)O)CCCC=CC(=O)O
InChi [?]:
InChI=1/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:9,1,10,2,11,3,12,4,13,5,14,6,15,16,7,8/E:(13,14)(15,16)/rA:16nCCCCCCOOCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s6;s1;s9;s10;s11;w12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.04802 |
Area: | 473.143 |
Solvation: | -2.78057 |
Coulombic: | -54.5176 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 228.285 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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