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Chemical ID: 5578839
Chemical ID:
5578839
Name [?]:
4-(3-methoxyphenyl)-5,5-dimethyl-hexanedioic acid
SMILES [?]:
CC(C)(C(CCC(=O)O)c1cccc(c1)OC)C(=O)O
InChi [?]:
InChI=1/C15H20O5/c1-15(2,14(18)19)12(7-8-13(16)17)10-5-4-6-11(9-10)20-3/h4-6,9,12H,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,17,12,11,13,5,6,15,10,14,4,7,18,2,8,9,19,20,16/E:(1,2)(16,17)(18,19)/rA:20cCCCCCCCOOCCCCCCOCCOO/rB:s1;s2;s2;s4;s5;s6;d7;s7;s4;s10;d11;s12;d13;d10s14;s14;s16;s2;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.20605 |
Area: | 467.497 |
Solvation: | -4.48138 |
Coulombic: | -60.082 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 280.316 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.8 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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