Chemical ID: 7976877

Cc1ccc(cc1C)OCC(C)(C)C(=O)O
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

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Experimental Annotations

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Descriptor Annotations

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