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Chemical ID: 4949646
Chemical ID:
4949646
Name [?]:
diethyl 2-ethyl-2-[2-(4-nitrophenyl)ethyl]propanedioate
SMILES [?]:
CCC(CCc1ccc(cc1)[N+](=O)[O-])(C(=O)OCC)C(=O)OCC
InChi [?]:
InChI=1/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-7-9-14(10-8-13)18(21)22/h7-10H,4-6,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,24,2,18,23,7,11,8,10,5,4,6,9,15,20,3,12,16,21,13,14,17,22/E:(2,3)(5,6)(7,8)(9,10)(15,16)(19,20)(21,22)(23,24)/CRV:18.5/rA:24nCCCCCCCCCCCN+OO-COOCCCOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s3;d15;s15;s17;s18;s3;d20;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23NO6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.43477 |
Area: | 574.702 |
Solvation: | -7.93277 |
Coulombic: | -50.7676 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 337.368 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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