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Chemical ID: 7977193
Chemical ID:
7977193
Name [?]:
3-methoxy-2-pentoxy-benzoic acid
SMILES [?]:
CCCCCOc1c(cccc1OC)C(=O)O
InChi [?]:
InChI=1/C13H18O4/c1-3-4-5-9-17-12-10(13(14)15)7-6-8-11(12)16-2/h6-8H,3-5,9H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,2,3,4,10,9,11,5,8,12,7,15,16,17,13,6/E:(14,15)/rA:17nCCCCCOCCCCCCOCCOO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s8;d15;s15;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;-1.4333,-.5336,.0129;-1.4126,-2.0635,.0045;-2.8479,-2.5931,.0153;-2.8286,-4.0219,.0075;-4.1224,-4.4319,.0176;-4.7838,-4.6454,1.2338;-6.1169,-5.0672,1.2316;-6.773,-5.2706,.0374;-6.1189,-5.0599,-1.1653;-4.8006,-4.6366,-1.18;-4.1652,-4.4319,-2.3649;-5.1072,-4.7337,-3.3962;-4.0779,-4.4271,2.5093;-2.9193,-4.0609,2.5076;-4.7174,-4.6335,3.6772;
Chemical Details
Atom Count
Formula: | C13H18O4 |
All Atoms: | 35 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.51884 |
Area: | 438.259 |
Solvation: | -4.43763 |
Coulombic: | -42.8264 |
Bond Count [?]
All: | 35 |
Single: | 31 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 238.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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