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Chemical ID: 7976474
Chemical ID:
7976474
Name [?]:
2-(2,6-dimethylphenoxy)-3-methyl-butanoic acid
SMILES [?]:
Cc1cccc(c1O[C@H](C(C)C)C(=O)O)C
InChi [?]:
InChI=1/C13H18O3/c1-8(2)11(13(14)15)16-12-9(3)6-5-7-10(12)4/h5-8,11H,1-4H3,(H,14,15)/t11-/m1/s1
InChi Info:
AuxInfo=1/1/N:11,12,1,16,4,3,5,10,2,6,9,7,13,14,15,8/E:(1,2)(3,4)(6,7)(9,10)(14,15)/it:im/rA:16cCCCCCCCOCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s9;d13;s13;s6;/rC:.7323,.4197,-.7669;1.4035,-.8501,-.3106;2.0643,-1.6493,-1.2234;2.6802,-2.8144,-.8054;2.6365,-3.1829,.5266;1.977,-2.3872,1.4432;1.363,-1.2147,1.0273;.714,-.43,1.9272;1.7096,.3604,2.5799;1.2463,.6938,3.9995;1.0254,-.6025,4.7816;2.3143,1.5363,4.6998;1.923,1.6371,1.8083;1.0255,2.0986,1.1439;3.1101,2.2616,1.8591;1.9296,-2.7894,2.8948;
Chemical Details
Atom Count
Formula: | C13H18O3 |
All Atoms: | 34 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.22903 |
Area: | 379.319 |
Solvation: | -2.25394 |
Coulombic: | -37.4238 |
Bond Count [?]
All: | 34 |
Single: | 30 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 222.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.95 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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