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Chemical ID: 6510027
Chemical ID:
6510027
Name [?]:
bis-m-tolyl dodecanedioate
SMILES [?]:
Cc1cccc(c1)OC(=O)CCCCCCCCCCC(=O)Oc2cccc(c2)C
InChi [?]:
InChI=1/C26H34O4/c1-21-13-11-15-23(19-21)29-25(27)17-9-7-5-3-4-6-8-10-18-26(28)30-24-16-12-14-22(2)20-24/h11-16,19-20H,3-10,17-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,15,16,14,17,13,18,12,19,4,26,3,27,5,25,11,20,7,29,2,28,6,24,9,21,10,22,8,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:30nCCCCCCCOCOCCCCCCCCCCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H34O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.4601 |
Area: | 744.001 |
Solvation: | -3.13989 |
Coulombic: | -39.4521 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 410.546 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 8.07 |
LogP (Chemaxon): | 7.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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