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Chemical ID: 7970379
Chemical ID:
7970379
Name [?]:
3-(4-butoxy-3-methoxy-phenyl)propanoic acid
SMILES [?]:
CCCCOc1ccc(cc1OC)CCC(=O)O
InChi [?]:
InChI=1/C14H20O4/c1-3-4-9-18-12-7-5-11(6-8-14(15)16)10-13(12)17-2/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,13,2,3,8,14,7,15,4,10,9,6,11,16,17,18,12,5/E:(15,16)/rA:18nCCCCOCCCCCCOCCCCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;s15;d16;s16;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7421,-.5109,1.2415;.7628,-2.0407,1.2331;1.454,-2.5141,2.3908;1.4402,-3.8726,2.3288;.8286,-4.5128,1.2629;.8159,-5.8938,1.2011;1.4121,-6.6391,2.2013;2.0235,-6.0066,3.2678;2.0452,-4.6226,3.3326;2.6466,-3.9989,4.3808;3.1549,-5.025,5.2357;1.3949,-8.1442,2.1292;2.6347,-8.633,1.3778;2.6175,-10.1382,1.3057;1.707,-10.7565,1.8042;3.6137,-10.7919,.6877;
Chemical Details
Atom Count
Formula: | C14H20O4 |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.7445 |
Area: | 478.108 |
Solvation: | -5.20819 |
Coulombic: | -40.7311 |
Bond Count [?]
All: | 38 |
Single: | 34 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 252.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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