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C16H22O6 | Cheminformatics

(3E)-3-[6-[(Z)-(2-oxooxolan-3-ylidene)methoxy]hexoxymethylidene]oxolan-2-one

Molecular Formula : C16H22O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (3E)-3-[6-[(Z)-(2-oxooxolan-3-ylidene)methoxy]hexoxymethylidene]oxolan-2-one

MolecularFormula : C16H22O6

Smiles : O=C1OCC/C1=C\OCCCCCCO/C=C(/CCO1)\C1=O

InChI : InChI=1S/C16H22O6/c17-15-13(5-9-21-15)11-19-7-3-1-2-4-8-20-12-14-6-10-22-16(14)18/h11-12H,1-10H2

InChIK : NRQWKXBEBCJMGJ-UHFFFAOYSA-N

TotalMolweight : 310.345

Molweight : 310.345

MonoisotopicMass : 310.14164

CLogP : 0.9794

CLogS : -2.58

H Acceptors : 6

TotalSurfaceArea : 249.02

Relative PSA : 0.26536

PolarSurfaceArea : 71.06

Druglikeness : -7.9592

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions :

Shape Index : 0.72727

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 9

Rings Closures : 2

Small Rings : 2

Sp3Atoms : 14

StereoCon :

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