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Chemical ID: 5081342
Chemical ID:
5081342
Name [?]:
1,3-bis(4-methylphenoxy)propan-2-ol
SMILES [?]:
Cc1ccc(cc1)OCC(COc2ccc(cc2)C)O
InChi [?]:
InChI=1/C17H20O3/c1-13-3-7-16(8-4-13)19-11-15(18)12-20-17-9-5-14(2)6-10-17/h3-10,15,18H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,3,7,15,17,4,6,14,18,9,11,2,16,10,5,13,20,8,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)/rA:20nCCCCCCCOCCCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s10;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.76256 |
Area: | 497.703 |
Solvation: | -5.68002 |
Coulombic: | -32.4044 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 272.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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