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Chemical ID: 7976877
Chemical ID:
7976877
Name [?]:
3-(3,4-dimethylphenoxy)-2,2-dimethyl-propanoic acid
SMILES [?]:
Cc1ccc(cc1C)OCC(C)(C)C(=O)O
InChi [?]:
InChI=1/C13H18O3/c1-9-5-6-11(7-10(9)2)16-8-13(3,4)12(14)15/h5-7H,8H2,1-4H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,8,12,13,3,4,6,10,2,7,5,14,11,15,16,9/E:(3,4)(14,15)/rA:16nCCCCCCCCOCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;s11;s11;s11;d14;s14;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6877,-1.2;.024,-2.0688,-1.2103;.0391,-2.7702,-.0132;.0359,-2.0821,1.1912;.0229,-.7005,1.1961;.0194,.0478,2.5042;.0567,-4.1291,-.0207;.0549,-4.5346,-1.3909;.0743,-6.0624,-1.4706;1.334,-6.5931,-.7833;-1.1643,-6.6254,-.7706;.0724,-6.4901,-2.9157;.0572,-5.6583,-3.7919;.0877,-7.7951,-3.2294;
Chemical Details
Atom Count
Formula: | C13H18O3 |
All Atoms: | 34 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.13473 |
Area: | 415.477 |
Solvation: | -2.25219 |
Coulombic: | -35.527 |
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: | 2.85 |
LogP (Chemaxon): | 3.68 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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