Chemical ID: 6915673

CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Chemical ID:
6915673
Name [?]:
3-propanoyloxy-4-trimethylammonio-butanoate
SMILES [?]:
CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChi [?]:
InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,2,7,11,6,8,3,12,9,10,4,5/E:(2,3,4)(12,13)/CRV:11+1,13-1/rA:15cCCCOOCCCOO-CN+CCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s8;s6;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H19NO4
All Atoms:34
Heavy Atoms:15
Chiral Atoms:1
ZAP Information [?]
Total:-35.5571
Area:393.013
Solvation:-45.3824
Coulombic:-18.9639
Bond Count [?]
All:14
Single:12
Double:2
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:217.262
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:-1.83
LogP (Chemaxon):-4.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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