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Chemical ID: 5012826
Chemical ID:
5012826
Name [?]:
allyl 2-(3,4-dimethoxyphenyl)acetate
SMILES [?]:
COc1ccc(cc1OC)CC(=O)OCC=C
InChi [?]:
InChI=1/C13H16O4/c1-4-7-17-13(14)9-10-5-6-11(15-2)12(8-10)16-3/h4-6,8H,1,7,9H2,2-3H3
InChi Info:
AuxInfo=1/0/N:17,1,10,16,5,4,15,7,11,6,3,8,12,13,2,9,14/rA:17nCOCCCCCCOCCCOOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.58263 |
Area: | 444.488 |
Solvation: | -5.52956 |
Coulombic: | -33.6003 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 236.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.95 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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