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Chemical ID: 7122828
Chemical ID:
7122828
Name [?]:
4-[(4-isopropylphenoxy)methyl]benzoate
SMILES [?]:
CC(C)c1ccc(cc1)OCc2ccc(cc2)C(=O)[O-]
InChi [?]:
InChI=1/C17H18O3/c1-12(2)14-7-9-16(10-8-14)20-11-13-3-5-15(6-4-13)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,13,17,14,16,5,9,6,8,11,2,12,4,15,7,18,19,20,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/rA:20nCCCCCCCCCOCCCCCCCCOO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17O3- |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.6877 |
Area: | 487.668 |
Solvation: | -44.8794 |
Coulombic: | -9.99482 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 269.315 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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