ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5602847

Chemical ID:

5602847

Name [?]:

2-[2-(2-formylphenoxy)ethoxy]benzaldehyde

SMILES [?]:

c1ccc(c(c1)C=O)OCCOc2ccccc2C=O

InChi [?]:

InChI=1/C16H14O4/c17-11-13-5-1-3-7-15(13)19-9-10-20-16-8-4-2-6-14(16)12-18/h1-8,11-12H,9-10H2

InChi Info:

AuxInfo=1/0/N:1,16,2,15,6,17,3,14,10,11,7,19,5,18,4,13,8,20,9,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:20nCCCCCCCOOCCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄O₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	7.06267
Area:	484.152
Solvation:	-5.04113
Coulombic:	-31.5336

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	270.28
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.79
LogP (Chemaxon):	2.76

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value