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Chemical ID: 5756319
Chemical ID:
5756319
Name [?]:
[4-(3-benzo[1,3]dioxol-5-ylprop-2-enoyl)phenyl] decanoate
SMILES [?]:
CCCCCCCCCC(=O)Oc1ccc(cc1)C(=O)C=Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C26H30O5/c1-2-3-4-5-6-7-8-9-26(28)31-22-14-12-21(13-15-22)23(27)16-10-20-11-17-24-25(18-20)30-19-29-24/h10-18H,2-9,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,22,24,15,17,14,18,21,25,28,30,23,16,13,19,26,27,10,20,11,31,29,12/E:(12,13)(14,15)/rA:31nCCCCCCCCCCOOCCCCCCCOCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4109 |
Area: | 712.103 |
Solvation: | -4.39169 |
Coulombic: | -46.0691 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 422.513 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 7.63 |
LogP (Chemaxon): | 6.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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