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Chemical ID: 4998455
Chemical ID:
4998455
Name [?]:
3-(2,4-dimethylphenoxy)tetrahydrofuran-2-one
SMILES [?]:
Cc1ccc(c(c1)C)OC2CCOC2=O
InChi [?]:
InChI=1/C12H14O3/c1-8-3-4-10(9(2)7-8)15-11-5-6-14-12(11)13/h3-4,7,11H,5-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,3,4,11,12,7,2,6,5,10,14,15,13,9/rA:15cCCCCCCCCOCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;s10s13;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.84431 |
Area: | 373.251 |
Solvation: | -3.48696 |
Coulombic: | -26.973 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 206.238 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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