Chemical ID: 4985444

CCC(C)(C#C)OC(=O)c1ccc(cc1)C(=O)OC(C)(CC)C#C
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

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Descriptor Annotations

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