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Chemical ID: 4952821
Chemical ID:
4952821
Name [?]:
5-(3-hydroxy-2,4-dimethoxy-phenyl)-5-oxo-pentanoic acid
SMILES [?]:
COc1ccc(c(c1O)OC)C(=O)CCCC(=O)O
InChi [?]:
InChI=1/C13H16O6/c1-18-10-7-6-8(13(19-2)12(10)17)9(14)4-3-5-11(15)16/h6-7,17H,3-5H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,15,14,16,5,4,6,12,3,17,8,7,13,18,19,9,2,10/E:(15,16)/rA:19nCOCCCCCCOOCCOCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s6;d12;s12;s14;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O6 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.44198 |
Area: | 461.602 |
Solvation: | -8.09807 |
Coulombic: | -61.0067 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 268.263 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.01 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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