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Chemical ID: 5818863
Chemical ID:
5818863
Name [?]:
(4-methoxycarbonylphenyl) 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C16H14O5/c1-19-13-7-3-12(4-8-13)16(18)21-14-9-5-11(6-10-14)15(17)20-2/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,5,7,14,16,4,8,13,17,15,6,3,12,18,9,19,10,2,20,11/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCOCCCCCCCOOCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72082 |
Area: | 496.964 |
Solvation: | -3.70328 |
Coulombic: | -47.517 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 286.279 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.37 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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