ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4146966

Chemical ID:

4146966

Name [?]:

p-tolyl 2-(2-methylphenoxy)acetate

SMILES [?]:

Cc1ccc(cc1)OC(=O)COc2ccccc2C

InChi [?]:

InChI=1/C16H16O3/c1-12-7-9-14(10-8-12)19-16(17)11-18-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,16,15,17,14,3,7,4,6,11,2,18,5,13,9,10,12,8/E:(7,8)(9,10)/rA:19nCCCCCCCOCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.37976
Area:	465.886
Solvation:	-3.26739
Coulombic:	-28.2866

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	256.296
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.6
LogP (Chemaxon):	3.98

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

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

Chemical Mix	Source	External ID	Descriptor	Value