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Chemical ID: 4956819
Chemical ID:
4956819
Name [?]:
methyl 3-(4-acetoxy-3-methoxy-phenyl)prop-2-enoate
SMILES [?]:
CC(=O)Oc1ccc(cc1OC)C=CC(=O)OC
InChi [?]:
InChI=1/C13H14O5/c1-9(14)18-11-6-4-10(8-12(11)16-2)5-7-13(15)17-3/h4-8H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,18,7,13,6,14,9,2,8,5,10,15,3,16,11,17,4/rA:18nCCOOCCCCCCOCCCCOOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14O5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.03909 |
Area: | 430.768 |
Solvation: | -4.73011 |
Coulombic: | -43.4175 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 250.247 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.66 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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