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Chemical ID: 5047446

Chemical ID:

5047446

Name [?]:

diethyl 2-(benzo[1,3]dioxol-5-ylmethyl)propanedioate

SMILES [?]:

CCOC(=O)C(Cc1ccc2c(c1)OCO2)C(=O)OCC

InChi [?]:

InChI=1/C15H18O6/c1-3-18-14(16)11(15(17)19-4-2)7-10-5-6-12-13(8-10)21-9-20-12/h5-6,8,11H,3-4,7,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,20,9,10,7,13,15,8,6,11,12,4,17,5,18,3,19,16,14/E:(1,2)(3,4)(14,15)(16,17)(18,19)/rA:21nCCOCOCCCCCCCCOCOCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11s15;s6;d17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈O₆
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.89877
Area:	490.864
Solvation:	-4.37284
Coulombic:	-52.5473

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.3
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.61
LogP (Chemaxon):	2.3

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value