Chemical ID: 4665990

CCC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC
Chemical ID:
4665990
Name [?]:
diethyl 2-benzyl-2-ethyl-propanedioate
SMILES [?]:
CCC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC
InChi [?]:
InChI=1/C16H22O4/c1-4-16(14(17)19-5-2,15(18)20-6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,20,2,14,19,8,7,9,6,10,4,5,11,16,3,12,17,13,18/E:(2,3)(5,6)(8,9)(10,11)(14,15)(17,18)(19,20)/rA:20nCCCCCCCCCCCOOCCCOOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;d11;s11;s13;s14;s3;d16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H22O4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.64685
Area:480.917
Solvation:-2.37606
Coulombic:-39.7167
Bond Count [?]
All:20
Single:15
Double:5
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:278.343
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.13
LogP (Chemaxon):3.68

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Descriptor Annotations

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