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Chemical ID: 7976046
Chemical ID:
7976046
Name [?]:
4-(2-bromo-4-ethyl-6-tert-butyl-phenoxy)butanoic acid
SMILES [?]:
CCc1cc(c(c(c1)Br)OCCCC(=O)O)C(C)(C)C
InChi [?]:
InChI=1/C16H23BrO3/c1-5-11-9-12(16(2,3)4)15(13(17)10-11)20-8-6-7-14(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,18,19,20,2,12,13,11,4,8,3,5,7,14,6,17,9,15,16,10/E:(2,3,4)(18,19)/rA:20nCCCCCCCCBrOCCCCOOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;s10;s11;s12;s13;d14;s14;s5;s17;s17;s17;/rC:.1531,1.779,-.4773;.4964,.2925,-.5926;.9068,-.2346,.7583;2.2343,-.1891,1.1427;2.6136,-.6718,2.3802;1.6614,-1.2024,3.2382;.3294,-1.2467,2.8507;-.0454,-.7575,1.6133;-.9721,-1.9696,4.0166;2.0322,-1.6784,4.4561;1.6669,-.6852,5.4165;2.1807,-1.0977,6.7973;1.7896,-.0343,7.8255;2.2957,-.4406,9.1856;2.9065,-1.4745,9.3189;2.0678,.3462,10.249;4.0608,-.6226,2.7976;4.9063,-.0808,1.6433;4.21,.2943,4.0133;4.5352,-2.0313,3.16;
Chemical Details
Atom Count
Formula: | C16H23BrO3 |
All Atoms: | 43 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71954 |
Area: | 500.749 |
Solvation: | -2.79919 |
Coulombic: | -35.1713 |
Bond Count [?]
All: | 43 |
Single: | 39 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 343.256 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.14 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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