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Chemical ID: 6504062
Chemical ID:
6504062
Name [?]:
4-(2-hydroxy-4-methyl-phenyl)-4-oxo-butanoic acid
SMILES [?]:
Cc1ccc(c(c1)O)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C11H12O4/c1-7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,4,11,12,7,2,5,9,6,13,10,8,14,15/E:(14,15)/rA:15nCCCCCCCOCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.80795 |
Area: | 388.46 |
Solvation: | -3.90355 |
Coulombic: | -48.3204 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 208.211 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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