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Chemical ID: 4665990
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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