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Chemical ID: 5201093

Chemical ID:

5201093

Name [?]:

methyl 5-oxo-3,5-diphenyl-pentanoate

SMILES [?]:

COC(=O)CC(CC(=O)c1ccccc1)c2ccccc2

InChi [?]:

InChI=1/C18H18O3/c1-21-18(20)13-16(14-8-4-2-5-9-14)12-17(19)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,13,18,20,12,14,17,21,11,15,7,5,16,10,6,8,3,9,4,2/E:(4,5)(6,7)(8,9)(10,11)/rA:21cCOCOCCCCOCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s6;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.37339
Area:	489.121
Solvation:	-3.85462
Coulombic:	-27.3636

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	282.334
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.29
LogP (Chemaxon):	3.12

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