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Chemical ID: 4735287

Chemical ID:

4735287

Name [?]:

methyl 3-(3,4,5-trimethoxyphenyl)propanoate

SMILES [?]:

COc1cc(cc(c1OC)OC)CCC(=O)OC

InChi [?]:

InChI=1/C13H18O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h7-8H,5-6H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,18,10,13,14,4,6,5,3,7,15,8,16,2,11,17,9/E:(1,2)(7,8)(10,11)(15,16)/rA:18nCOCCCCCCOCOCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈O₅
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	4.89322
Area:	458.776
Solvation:	-6.57619
Coulombic:	-39.0274

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	254.279
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.28
LogP (Chemaxon):	1.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value