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Chemical ID: 5125667

Chemical ID:

5125667

Name [?]:

diethyl 6-methylcyclohex-3-ene-1,1-dicarboxylate

SMILES [?]:

CCOC(=O)C1(CC=CCC1C)C(=O)OCC

InChi [?]:

InChI=1/C13H20O4/c1-4-16-11(14)13(12(15)17-5-2)9-7-6-8-10(13)3/h6-7,10H,4-5,8-9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,17,12,2,16,9,8,10,7,11,4,13,6,5,14,3,15/E:(1,2)(4,5)(11,12)(14,15)(16,17)/rA:17cCCOCOCCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;s6s10;s11;s6;d13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀O₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.49538
Area:	425.929
Solvation:	-2.15285
Coulombic:	-39.2284

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	240.296
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.47
LogP (Chemaxon):	2.42

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