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Chemical ID: 7150799

Chemical ID:

7150799

Name [?]:

(2-allyl-6-ethoxy-4-formyl-phenyl) 4-methylbenzoate

SMILES [?]:

CCOc1cc(cc(c1OC(=O)c2ccc(cc2)C)CC=C)C=O

InChi [?]:

InChI=1/C20H20O4/c1-4-6-17-11-15(13-21)12-18(23-5-2)19(17)24-20(22)16-9-7-14(3)8-10-16/h4,7-13H,1,5-6H2,2-3H3

InChi Info:

AuxInfo=1/0/N:22,1,19,21,2,20,15,17,14,18,7,5,23,16,6,13,8,4,9,11,24,12,3,10/E:(7,8)(9,10)/rA:24nCCOCCCCCCOCOCCCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s8;s20;d21;s6;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀O₄
All Atoms:	44
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.84393
Area:	561.613
Solvation:	-4.1964
Coulombic:	-37.2915

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	324.37
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.81
LogP (Chemaxon):	4.55

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value