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Chemical ID: 4963960
Chemical ID:
4963960
Name [?]:
2-methylprop-2-enyl (2-methyloxiran-2-yl)methyl benzene-1,2-dicarboxylate
SMILES [?]:
CC(=C)COC(=O)c1ccccc1C(=O)OCC2(CO2)C
InChi [?]:
InChI=1/C16H18O5/c1-11(2)8-19-14(17)12-6-4-5-7-13(12)15(18)20-9-16(3)10-21-16/h4-7H,1,8-10H2,2-3H3
InChi Info:
AuxInfo=1/0/N:3,1,21,10,11,9,12,4,17,19,2,8,13,6,14,18,7,15,5,16,20/rA:21cCCCCOCOCCCCCCCOOCCCOC/rB:s1;d2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;s18s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.37438 |
Area: | 509.658 |
Solvation: | -4.36708 |
Coulombic: | -49.1647 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 290.311 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.41 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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