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Chemical ID: 7979086
Chemical ID:
7979086
Name [?]:
3-methoxy-2-[2-(2-methyl-6-tert-butyl-phenoxy)ethoxy]benzaldehyde oxime
SMILES [?]:
Cc1cccc(c1OCCOc2c(cccc2OC)\C=N/O)C(C)(C)C
InChi [?]:
InChI=1/C21H27NO4/c1-15-8-6-10-17(21(2,3)4)19(15)25-12-13-26-20-16(14-22-23)9-7-11-18(20)24-5/h6-11,14,23H,12-13H2,1-5H3/b22-14-
InChi Info:
AuxInfo=1/0/N:1,24,25,26,19,4,15,3,14,5,16,9,10,20,2,13,6,17,7,12,23,21,22,18,8,11/E:(2,3,4)/rA:26nCCCCCCCOCCOCCCCCCOCCNOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s13;d20;s21;s6;s23;s23;s23;/rC:-.1518,2.7068,-.5287;-.0027,1.2072,-.5373;.1147,.531,-1.7364;.251,-.8447,-1.745;.2707,-1.5474,-.5542;.1541,-.876,.6472;.0225,.5053,.6588;-.092,1.1683,1.8396;1.1755,1.7763,2.0963;1.103,2.576,3.3987;.8713,1.6856,4.4921;.7085,2.4568,5.5987;-.576,2.8218,6.0188;-.7319,3.6146,7.1584;.3765,4.0337,7.8635;1.6466,3.6727,7.4482;1.8163,2.8823,6.3227;3.0672,2.5312,5.9206;3.9801,3.1216,6.848;-1.759,2.3719,5.2616;-2.8899,2.9844,5.4043;-2.9576,4.1785,6.1623;.1755,-1.6423,1.9447;.3576,-3.1333,1.6534;1.3352,-1.1465,2.8108;-1.1446,-1.4253,2.6871;
Chemical Details
Atom Count
Formula: | C21H27NO4 |
All Atoms: | 53 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05217 |
Area: | 557.878 |
Solvation: | -4.89479 |
Coulombic: | -37.9388 |
Bond Count [?]
All: | 54 |
Single: | 47 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 357.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.95 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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