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Chemical ID: 4985444
Chemical ID:
4985444
Name [?]:
bis(1-ethyl-1-methyl-prop-2-ynyl) benzene-1,4-dicarboxylate
SMILES [?]:
CCC(C)(C#C)OC(=O)c1ccc(cc1)C(=O)OC(C)(CC)C#C
InChi [?]:
InChI=1/C20H22O4/c1-7-19(5,8-2)23-17(21)15-11-13-16(14-12-15)18(22)24-20(6,9-3)10-4/h1,3,11-14H,8,10H2,2,4-6H3
InChi Info:
AuxInfo=1/0/N:6,1,24,22,4,20,5,2,23,21,11,15,12,14,10,13,8,16,3,19,9,17,7,18/E:(1,3)(2,4)(5,6)(7,9)(8,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:24cCCCCCCOCOCCCCCCCOOCCCCCC/rB:s1;s2;s3;s3;t5;s3;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;s19;s19;s21;s19;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.8494 |
Area: | 569.427 |
Solvation: | -2.38627 |
Coulombic: | -47.4997 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 326.386 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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