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Chemical ID: 7159381

Chemical ID:

7159381

Name [?]:

(2-allyl-6-ethoxy-4-formyl-phenyl) 3-methylbenzoate

SMILES [?]:

CCOc1cc(cc(c1OC(=O)c2cccc(c2)C)CC=C)C=O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:22,1,19,21,2,15,20,16,14,18,7,5,23,17,6,8,13,4,9,11,24,12,3,10/rA:24nCCOCCCCCCOCOCCCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s8;s20;d21;s6;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.83943
Area:	561.199
Solvation:	-4.19053
Coulombic:	-37.3076

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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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value