Chemical ID: 6408257

CC(C)(C#CC(=O)O)C#CC(=O)O
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

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Descriptor Annotations

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