methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate

C14H16F3NO3 — CID 59845804

IUPACmethyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate
SMILESCOC(=O)/C=C/CCCOc1nc(C(F)(F)F)ccc1C
InChIInChI=1S/C14H16F3NO3/c1-10-7-8-11(14(15,16)17)18-13(10)21-9-5-3-4-6-12(19)20-2/h4,6-8H,3,5,9H2,1-2H3/b6-4+
InChIKeyXZMPLMFVDCHYPS-GQCTYLIASA-N
MW303.28 g/mol
LogP3.30
Rot. Bonds6

About methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate

methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate (PubChem CID 59845804) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate
PubChem CID59845804
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namemethyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate
SMILESCOC(=O)/C=C/CCCOc1nc(C(F)(F)F)ccc1C
InChIInChI=1S/C14H16F3NO3/c1-10-7-8-11(14(15,16)17)18-13(10)21-9-5-3-4-6-12(19)20-2/h4,6-8H,3,5,9H2,1-2H3/b6-4+
InChIKeyXZMPLMFVDCHYPS-GQCTYLIASA-N
XLogP3.30
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate?
The IUPAC name of methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate (CID 59845804) is methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate.
What is the SMILES notation for methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate?
The canonical SMILES for methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate is COC(=O)/C=C/CCCOc1nc(C(F)(F)F)ccc1C.
What is the InChIKey of methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate?
The InChIKey is XZMPLMFVDCHYPS-GQCTYLIASA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-10-7-8-11(14(15,16)17)18-13(10)21-9-5-3-4-6-12(19)20-2/h4,6-8H,3,5,9H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate?
methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate has a molecular weight of 303.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate is sourced from PubChem (CID 59845804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).