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Chemical ID: 6408257
Chemical ID:
6408257
Name [?]:
4,4-dimethylhepta-2,5-diynedioic acid
SMILES [?]:
CC(C)(C#CC(=O)O)C#CC(=O)O
InChi [?]:
InChI=1/C9H8O4/c1-9(2,5-3-7(10)11)6-4-8(12)13/h1-2H3,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,5,10,4,9,6,11,2,7,8,12,13/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)/gE:(1,2)/rA:13nCCCCCCOOCCCOO/rB:s1;s2;s2;t4;s5;d6;s6;s2;t9;s10;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8O4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.46879 |
Area: | 391.229 |
Solvation: | -2.31194 |
Coulombic: | -58.9485 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 180.157 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.0 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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