Chemical ID: 5160491

Cc1cccc(c1)C(=O)CCC(=O)OC
Chemical ID:
5160491
Name [?]:
methyl 4-(m-tolyl)-4-oxo-butanoate
SMILES [?]:
Cc1cccc(c1)C(=O)CCC(=O)OC
InChi [?]:
InChI=1/C12H14O3/c1-9-4-3-5-10(8-9)11(13)6-7-12(14)15-2/h3-5,8H,6-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,4,3,5,10,11,7,2,6,8,12,9,13,14/rA:15nCCCCCCCCOCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s12;s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14O3
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:7.447
Area:404.56
Solvation:-2.667
Coulombic:-26.1463
Bond Count [?]
All:15
Single:10
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:206.238
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.99
LogP (Chemaxon):1.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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