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Chemical ID: 4813580

Chemical ID:

4813580

Name [?]:

1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-19,21,23-trien-20-yl)butan-1-one

SMILES [?]:

CCCC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2

InChi [?]:

InChI=1/C20H30O7/c1-2-3-18(21)17-4-5-19-20(16-17)27-15-13-25-11-9-23-7-6-22-8-10-24-12-14-26-19/h4-5,16H,2-3,6-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,7,8,20,19,22,17,23,16,25,14,26,13,11,6,4,9,10,5,21,18,24,15,27,12/rA:27nCCCCOCCCCCCOCCOCCOCCOCCOCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s9s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₃₀O₇
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	3.47647
Area:	594.211
Solvation:	-11.3788
Coulombic:	-52.8043

Bond Count [?]

All:	28
Single:	24
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	382.448
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	1.54
LogP (Chemaxon):	1.04

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