Chemical ID: 6490739

Cc1cc(ccc1C(=O)CCC(=O)O)O
Chemical ID:
6490739
Name [?]:
4-(4-hydroxy-2-methyl-phenyl)-4-oxo-butanoic acid
SMILES [?]:
Cc1cc(ccc1C(=O)CCC(=O)O)O
InChi [?]:
InChI=1/C11H12O4/c1-7-6-8(12)2-3-9(7)10(13)4-5-11(14)15/h2-3,6,12H,4-5H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,5,6,10,11,3,2,4,7,8,12,15,9,13,14/E:(14,15)/rA:15nCCCCCCCCOCCCOOO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s12;s4;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H12O4
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:6.27943
Area:388.551
Solvation:-3.43435
Coulombic:-48.9166
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:1.26
LogP (Chemaxon):1.33

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Descriptor Annotations

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