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Chemical ID: 7150738

Chemical ID:

7150738

Name [?]:

(2-allyl-4-formyl-6-methoxy-phenyl) benzoate

SMILES [?]:

COc1cc(cc(c1OC(=O)c2ccccc2)CC=C)C=O

InChi [?]:

InChI=1/C18H16O4/c1-3-7-15-10-13(12-19)11-16(21-2)17(15)22-18(20)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3

InChi Info:

AuxInfo=1/0/N:20,1,19,15,14,16,18,13,17,6,4,21,5,12,7,3,8,10,22,11,2,9/E:(5,6)(8,9)/rA:22nCOCCCCCCOCOCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s7;s18;d19;s5;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆O₄
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.49149
Area:	510.064
Solvation:	-4.26013
Coulombic:	-37.2861

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	296.317
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.95
LogP (Chemaxon):	3.74

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