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Chemical ID: 4522625
Chemical ID:
4522625
Name [?]:
4-methyl-5-oxo-3-phenyl-cyclohexane-1,2-dicarboxylic acid
SMILES [?]:
CC1C(C(C(CC1=O)C(=O)O)C(=O)O)c2ccccc2
InChi [?]:
InChI=1/C15H16O5/c1-8-11(16)7-10(14(17)18)13(15(19)20)12(8)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,6,2,15,5,7,3,4,9,12,8,10,11,13,14/E:(3,4)(5,6)(17,18)(19,20)/rA:20cCCCCCCCOCOOCOOCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;d7;s5;d9;s9;s4;d12;s12;s3;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 4.98655 |
Area: | 415.972 |
Solvation: | -5.41276 |
Coulombic: | -56.6283 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 276.285 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.49 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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