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Chemical ID: 4949266
Chemical ID:
4949266
Name [?]:
diethyl 2-ethyl-2-(1-methylheptyl)propanedioate
SMILES [?]:
CCCCCCC(C)C(CC)(C(=O)OCC)C(=O)OCC
InChi [?]:
InChI=1/C17H32O4/c1-6-10-11-12-13-14(5)17(7-2,15(18)20-8-3)16(19)21-9-4/h14H,6-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,11,16,21,8,2,10,15,20,3,4,5,6,7,12,17,9,13,18,14,19/E:(3,4)(8,9)(15,16)(18,19)(20,21)/rA:21cCCCCCCCCCCCCOOCCCOOCC/rB:s1;s2;s3;s4;s5;s6;s7;s7;s9;s10;s9;d12;s12;s14;s15;s9;d17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H32O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8262 |
Area: | 552.746 |
Solvation: | -1.99241 |
Coulombic: | -40.4153 |
Bond Count [?]
All: | 20 |
Single: | 18 |
Double: | 2 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 300.434 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.6 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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