Chemical ID: 5016298

c1ccc(c(c1)OC(=O)CCCCC(=O)O)Cl
Chemical ID:
5016298
Name [?]:
6-(2-chlorophenoxy)-6-oxo-hexanoic acid
SMILES [?]:
c1ccc(c(c1)OC(=O)CCCCC(=O)O)Cl
InChi [?]:
InChI=1/C12H13ClO4/c13-9-5-1-2-6-10(9)17-12(16)8-4-3-7-11(14)15/h1-2,5-6H,3-4,7-8H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:2,1,12,11,3,6,13,10,4,5,14,8,17,15,16,9,7/E:(14,15)/rA:17nCCCCCCOCOCCCCCOOCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;d14;s14;s4;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13ClO4
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.81253
Area:459.048
Solvation:-2.66366
Coulombic:-45.3601
Bond Count [?]
All:17
Single:12
Double:5
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:256.682
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.52
LogP (Chemaxon):2.65

Name Annotations

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Descriptor Annotations

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