ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7148237

Chemical ID:

7148237

Name [?]:

methyl 5-[(2,4-dimethylphenoxy)methyl]furan-2-carboxylate

SMILES [?]:

Cc1ccc(c(c1)C)OCc2ccc(o2)C(=O)OC

InChi [?]:

InChI=1/C15H16O4/c1-10-4-6-13(11(2)8-10)18-9-12-5-7-14(19-12)15(16)17-3/h4-8H,9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,19,3,12,4,13,7,10,2,6,11,5,14,16,17,18,9,15/rA:19nCCCCCCCCOCCCCCOCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s14;d16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆O₄
All Atoms:	35
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.98233
Area:	475.197
Solvation:	-3.8976
Coulombic:	-36.4998

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	260.285
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.96
LogP (Chemaxon):	2.77

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