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Chemical ID: 7088932

Chemical ID:

7088932

Name [?]:

ethyl 3-(2,3-dimethoxyphenyl)-3-oxo-propanoate

SMILES [?]:

CCOC(=O)CC(=O)c1cccc(c1OC)OC

InChi [?]:

InChI=1/C13H16O5/c1-4-18-12(15)8-10(14)9-6-5-7-11(16-2)13(9)17-3/h5-7H,4,8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,16,2,11,10,12,6,9,7,13,4,14,8,5,17,15,3/rA:18nCCOCOCCOCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;s15;s13;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆O₅
All Atoms:	34
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	3.70238
Area:	444.694
Solvation:	-7.41496
Coulombic:	-36.5665

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	252.263
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.95
LogP (Chemaxon):	1.08

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