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Chemical ID: 6047106
Chemical ID:
6047106
Name [?]:
(4-methyl-2-oxo-chromen-7-yl) octadec-9-enoate
SMILES [?]:
CCCCCCCCC=CCCCCCCCC(=O)Oc1ccc2c(cc(=O)oc2c1)C
InChi [?]:
InChI=1/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h10-11,19-22H,3-9,12-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,22,23,26,31,25,21,24,30,18,27,19,28,20,29/rA:32nCCCCCCCCCCCCCCCCCCOOCCCCCCCOOCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;w9;s10;s11;s12;s13;s14;s15;s16;s17;d18;s18;s20;s21;d22;s23;s24;d25;s26;d27;s27;d24s29;d21s30;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H40O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 17.0371 |
Area: | 803.192 |
Solvation: | -3.04269 |
Coulombic: | -41.1787 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 17 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 440.615 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 8.5 |
LogP (Chemaxon): | 8.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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