methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate

C16H26F3NO5 — CID 22089300

IUPACmethyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCCCCC(=O)OC)C(=O)C(F)(F)F
InChIInChI=1S/C16H26F3NO5/c1-24-13(21)9-5-3-7-11-20(15(23)16(17,18)19)12-8-4-6-10-14(22)25-2/h3-12H2,1-2H3
InChIKeyGRMGLZFHJDOGJE-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.84
Rot. Bonds12

About methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate

methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 22089300) has the molecular formula C16H26F3NO5 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID22089300
Molecular FormulaC16H26F3NO5
Molecular Weight369.38 g/mol
Exact Mass369.18
IUPAC Namemethyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCCCCC(=O)OC)C(=O)C(F)(F)F
InChIInChI=1S/C16H26F3NO5/c1-24-13(21)9-5-3-7-11-20(15(23)16(17,18)19)12-8-4-6-10-14(22)25-2/h3-12H2,1-2H3
InChIKeyGRMGLZFHJDOGJE-UHFFFAOYSA-N
XLogP2.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate (CID 22089300) is methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate is COC(=O)CCCCCN(CCCCCC(=O)OC)C(=O)C(F)(F)F.
What is the InChIKey of methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is GRMGLZFHJDOGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO5/c1-24-13(21)9-5-3-7-11-20(15(23)16(17,18)19)12-8-4-6-10-14(22)25-2/h3-12H2,1-2H3.
What are the key properties of methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate?
methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 369.38 g/mol, XLogP of 2.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-methoxy-6-oxohexyl)-(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 22089300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).