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Chemical ID: 5781827
Chemical ID:
5781827
Name [?]:
[4-[3-(1-naphthyl)prop-2-enoyl]phenyl] decanoate
SMILES [?]:
CCCCCCCCCC(=O)Oc1ccc(cc1)C(=O)C=Cc2cccc3c2cccc3
InChi [?]:
InChI=1/C29H32O3/c1-2-3-4-5-6-7-8-16-29(31)32-26-20-17-25(18-21-26)28(30)22-19-24-14-11-13-23-12-9-10-15-27(23)24/h9-15,17-22H,2-8,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,6,7,8,31,30,25,32,26,24,29,9,15,17,22,14,18,21,27,23,16,13,28,19,10,20,11,12/E:(17,18)(20,21)/rA:32nCCCCCCCCCCOOCCCCCCCOCCCCCCCCCCCC/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;s28;d29;s30;s27d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.9006 |
Area: | 735.494 |
Solvation: | -3.48673 |
Coulombic: | -31.1183 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 428.563 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 9.13 |
LogP (Chemaxon): | 7.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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