lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide

C61H110LiN5O17 — CID 163535383

IUPAClithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide
SMILESC=CCCCCCO.C=CCCCCCOCC(=O)OCC.CCOC(=O)C=[N+]=[N-].CCOC(=O)COCCCCCCC/C=C\CCCCCC(=O)C(=O)NC.CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O.[Li+].[OH-]
InChIInChI=1S/C21H37NO5.C18H32N2O5.C11H20O3.C7H14O.C4H6N2O2.Li.H2O/c1-3-27-20(24)18-26-17-15-13-11-9-7-5-4-6-8-10-12-14-16-19(23)21(25)22-2;1-19-17(23)18(24)20-13-11-9-7-5-3-2-4-6-8-10-12-14-25-15-16(21)22;1-3-5-6-7-8-9-13-10-11(12)14-4-2;1-2-3-4-5-6-7-8;1-2-8-4(7)3-6-5;;/h4,6H,3,5,7-18H2,1-2H3,(H,22,25);3,5H,2,4,6-15H2,1H3,(H,19,23)(H,20,24)(H,21,22);3H,1,4-10H2,2H3;2,8H,1,3-7H2;3H,2H2,1H3;;1H2/q;;;;;+1;/p-1/b6-4-;5-3-;;;;;
InChIKeyDWMYDRHHJUCWDG-PQSLEEAFSA-M
MW1192.51 g/mol
LogP6.46
Rot. Bonds49

About lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide

lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide (PubChem CID 163535383) has the molecular formula C61H110LiN5O17 and a molecular weight of 1192.51 g/mol. Its IUPAC name is lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide
PubChem CID163535383
Molecular FormulaC61H110LiN5O17
Molecular Weight1192.51 g/mol
Exact Mass1191.81
IUPAC Namelithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide
SMILESC=CCCCCCO.C=CCCCCCOCC(=O)OCC.CCOC(=O)C=[N+]=[N-].CCOC(=O)COCCCCCCC/C=C\CCCCCC(=O)C(=O)NC.CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O.[Li+].[OH-]
InChIInChI=1S/C21H37NO5.C18H32N2O5.C11H20O3.C7H14O.C4H6N2O2.Li.H2O/c1-3-27-20(24)18-26-17-15-13-11-9-7-5-4-6-8-10-12-14-16-19(23)21(25)22-2;1-19-17(23)18(24)20-13-11-9-7-5-3-2-4-6-8-10-12-14-25-15-16(21)22;1-3-5-6-7-8-9-13-10-11(12)14-4-2;1-2-3-4-5-6-7-8;1-2-8-4(7)3-6-5;;/h4,6H,3,5,7-18H2,1-2H3,(H,22,25);3,5H,2,4,6-15H2,1H3,(H,19,23)(H,20,24)(H,21,22);3H,1,4-10H2,2H3;2,8H,1,3-7H2;3H,2H2,1H3;;1H2/q;;;;;+1;/p-1/b6-4-;5-3-;;;;;
InChIKeyDWMYDRHHJUCWDG-PQSLEEAFSA-M
XLogP6.46
TPSA334.89 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds49
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.51
LogP ≤ 56.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide with MolForge

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Related Compounds

ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate
CID 163892701
ethyl 2-hept-6-enoxyacetate
CID 131980625
N'-[(Z)-13-[[hydroxy(oxido)amino]methoxy]tridec-5-enyl]-N-methyloxamide
CID 163891057
ethyl 3-oxodec-9-enoate
CID 10036105
N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide
CID 159151259
N'-[(Z)-13-(2-anilino-2-oxoethoxy)tridec-5-enyl]-N-methyloxamide
CID 126483519
N-methyl-N'-(16-oxoheptadec-5-enyl)oxamide
CID 91456629
2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetic acid
CID 45275900
2-dodec-8-enoxyacetic acid
CID 175547698
ethyl (E)-10-hydroxydec-4-enoate
CID 11344916
ethyl 2-(hex-5-enylamino)acetate
CID 10867857
ethyl (2Z)-deca-2,9-dienoate
CID 141142906

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide?
The IUPAC name of lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide (CID 163535383) is lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide.
What is the SMILES notation for lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide?
The canonical SMILES for lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide is C=CCCCCCO.C=CCCCCCOCC(=O)OCC.CCOC(=O)C=[N+]=[N-].CCOC(=O)COCCCCCCC/C=C\CCCCCC(=O)C(=O)NC.CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide?
The InChIKey is DWMYDRHHJUCWDG-PQSLEEAFSA-M. The full InChI is InChI=1S/C21H37NO5.C18H32N2O5.C11H20O3.C7H14O.C4H6N2O2.Li.H2O/c1-3-27-20(24)18-26-17-15-13-11-9-7-5-4-6-8-10-12-14-16-19(23)21(25)22-2;1-19-17(23)18(24)20-13-11-9-7-5-3-2-4-6-8-10-12-14-25-15-16(21)22;1-3-5-6-7-8-9-13-10-11(12)14-4-2;1-2-3-4-5-6-7-8;1-2-8-4(7)3-6-5;;/h4,6H,3,5,7-18H2,1-2H3,(H,22,25);3,5H,2,4,6-15H2,1H3,(H,19,23)(H,20,24)(H,21,22);3H,1,4-10H2,2H3;2,8H,1,3-7H2;3H,2H2,1H3;;1H2/q;;;;;+1;/p-1/b6-4-;5-3-;;;;;.
What are the key properties of lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide?
lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide has a molecular weight of 1192.51 g/mol, XLogP of 6.46, 49 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide is sourced from PubChem (CID 163535383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).