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Chemical ID: 5160491
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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