Chemical ID: 7976474

Cc1cccc(c1O[C@H](C(C)C)C(=O)O)C
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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