Chemical ID: 6814728

CCOC(=O)C(C)C[NH+]1CCOCC1
Chemical ID:
6814728
Name [?]:
ethyl 2-methyl-3-(1-oxa-4-azoniacyclohex-4-yl)propanoate
SMILES [?]:
CCOC(=O)C(C)C[NH+]1CCOCC1
InChi [?]:
InChI=1/C10H19NO3/c1-3-14-10(12)9(2)8-11-4-6-13-7-5-11/h9H,3-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,2,10,14,11,13,8,6,4,9,5,12,3/E:(4,5)(6,7)/rA:14cCCOCOCCCN+CCOCC/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;s10;s11;s12;s9s13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H20NO3+
All Atoms:34
Heavy Atoms:14
Chiral Atoms:1
ZAP Information [?]
Total:-24.5789
Area:392.324
Solvation:-34.3869
Coulombic:7.93498
Bond Count [?]
All:14
Single:13
Double:1
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:202.271
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:0.24
LogP (Chemaxon):0.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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