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Chemical ID: 4953903
Chemical ID:
4953903
Name [?]:
4-(4-ethoxy-2-methyl-phenyl)-4-oxo-butanoic acid
SMILES [?]:
CCOc1ccc(c(c1)C)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C13H16O4/c1-3-17-10-4-5-11(9(2)8-10)12(14)6-7-13(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,2,5,6,13,14,9,8,4,7,11,15,12,16,17,3/E:(15,16)/rA:17nCCOCCCCCCCCOCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.15676 |
Area: | 438.447 |
Solvation: | -3.8044 |
Coulombic: | -40.3711 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 236.264 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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