Chemical ID: 4522625

CC1C(C(C(CC1=O)C(=O)O)C(=O)O)c2ccccc2
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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