ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4943317

Chemical ID:

4943317

Name [?]:

dimethyl 2-(3-oxocyclohexyl)propanedioate

SMILES [?]:

COC(=O)C(C1CCCC(=O)C1)C(=O)OC

InChi [?]:

InChI=1/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,8,7,9,12,6,10,5,3,13,11,4,14,2,15/E:(1,2)(10,11)(13,14)(15,16)/rA:16cCOCOCCCCCCOCCOOC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d10;s6s10;s5;d13;s13;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₆O₅
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	5.74298
Area:	399.62
Solvation:	-4.24752
Coulombic:	-41.3942

Bond Count [?]

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

Chemical Properties

Molecular Weight:	228.242
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	0.72
LogP (Chemaxon):	0.88

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