ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6129526

Chemical ID:

6129526

Name [?]:

1-(8-chloro-2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-9-yl)pentan-1-one

SMILES [?]:

CCCCC(=O)c1cc2c(cc1Cl)OCCO2

InChi [?]:

InChI=1/C13H15ClO3/c1-2-3-4-11(15)9-7-12-13(8-10(9)14)17-6-5-16-12/h7-8H,2-6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,4,16,15,8,11,7,12,5,9,10,13,6,17,14/rA:17nCCCCCOCCCCCCClOCCO/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s10;s14;s15;s9s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅ClO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.32597
Area:	432.343
Solvation:	-3.48259
Coulombic:	-23.7656

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	254.709
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.49
LogP (Chemaxon):	2.61

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