Chemical ID: 7970379

CCCCOc1ccc(cc1OC)CCC(=O)O
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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