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Chemical ID: 5152684

Chemical ID:

5152684

Name [?]:

diethyl cyclohex-3-ene-1,1-dicarboxylate

SMILES [?]:

CCOC(=O)C1(CCC=CC1)C(=O)OCC

InChi [?]:

InChI=1/C12H18O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h5-6H,3-4,7-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,15,9,10,8,11,7,4,12,6,5,13,3,14/E:(1,2)(3,4)(10,11)(13,14)(15,16)/rA:16nCCOCOCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s6s10;s6;d12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈O₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.05816
Area:	410.697
Solvation:	-2.20927
Coulombic:	-38.6078

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	226.269
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.96
LogP (Chemaxon):	2.09

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