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Chemical ID: 4951788

Chemical ID:

4951788

Name [?]:

diethyl 2,6-dimethyl-4-oxo-pyran-3,5-dicarboxylate

SMILES [?]:

CCOC(=O)c1c(oc(c(c1=O)C(=O)OCC)C)C

InChi [?]:

InChI=1/C13H16O6/c1-5-17-12(15)9-7(3)19-8(4)10(11(9)14)13(16)18-6-2/h5-6H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,17,19,18,2,16,7,9,6,10,11,4,13,12,5,14,3,15,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/rA:19nCCOCOCCOCCCOCOOCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;d11;s10;d13;s13;s15;s16;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆O₆
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.43717
Area:	475.73
Solvation:	-3.45609
Coulombic:	-51.6953

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	268.263
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.35
LogP (Chemaxon):	0.59

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value