Chemical ID: 7976046

CCc1cc(c(c(c1)Br)OCCCC(=O)O)C(C)(C)C
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

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Experimental Annotations

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Descriptor Annotations

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