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Chemical ID: 7978867
Chemical ID:
7978867
Name [?]:
2-[2-[4-(1,1-dimethylpropyl)phenoxy]ethoxy]-4-methoxy-benzoic acid
SMILES [?]:
CCC(C)(C)c1ccc(cc1)OCCOc2cc(ccc2C(=O)O)OC
InChi [?]:
InChI=1/C21H26O5/c1-5-21(2,3)15-6-8-16(9-7-15)25-12-13-26-19-14-17(24-4)10-11-18(19)20(22)23/h6-11,14H,5,12-13H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,4,5,26,2,7,11,8,10,19,20,13,14,17,6,9,18,21,16,22,3,23,24,25,12,15/E:(2,3)(6,7)(8,9)(22,23)/rA:26nCCCCCCCCCCCOCCOCCCCCCCOOOC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;s22;s18;s25;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;-1.4333,-.5336,.0129;-2.1494,-.0402,1.2717;-2.1733,-.0268,-1.2266;-1.4129,-2.0405,.0046;-.2055,-2.7143,-.0049;-.1841,-4.0955,-.0129;-1.3753,-4.8066,-.0111;-2.5854,-4.1282,-.0011;-2.6014,-2.7469,.0121;-1.3569,-6.1655,-.0195;-2.7192,-6.597,-.015;-2.7698,-8.1262,-.0241;-2.2101,-8.6285,1.191;-2.2819,-9.9814,1.1259;-2.8223,-10.597,.0094;-2.893,-11.981,-.0511;-2.4228,-12.7548,1.006;-1.8881,-12.1601,2.1125;-1.8034,-10.7656,2.1874;-1.2274,-10.1233,3.3794;-1.1552,-8.9116,3.4418;-.78,-10.8786,4.4022;-3.4233,-12.5832,-1.1456;-3.3581,-13.9918,-.9143;
Chemical Details
Atom Count
Formula: | C21H26O5 |
All Atoms: | 52 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43083 |
Area: | 594.657 |
Solvation: | -6.43559 |
Coulombic: | -49.8448 |
Bond Count [?]
All: | 53 |
Single: | 46 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 358.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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