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Chemical ID: 4698718
Chemical ID:
4698718
Name [?]:
4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylic acid
SMILES [?]:
CC1=C(CC(=C(C1)C(=O)O)C(=O)O)C
InChi [?]:
InChI=1/C10H12O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h3-4H2,1-2H3,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,14,7,4,2,3,6,5,8,11,9,10,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/rA:14nCCCCCCCCOOCOOC/rB:s1;d2;s3;s4;d5;s2s6;s6;d8;s8;s5;d11;s11;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12O4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.26274 |
Area: | 354.528 |
Solvation: | -2.60047 |
Coulombic: | -53.3055 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 196.2 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.45 |
LogP (Chemaxon): | 0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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