[3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane

C17H24INO3 — CID 163764565

IUPAC[3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane
SMILESCOCCCC#Cc1ccc(OC2CC(OI(C)C)C2)cn1
InChIInChI=1S/C17H24INO3/c1-18(2)22-17-11-16(12-17)21-15-9-8-14(19-13-15)7-5-4-6-10-20-3/h8-9,13,16-17H,4,6,10-12H2,1-3H3
InChIKeyMBDDFIXHHQQGQK-UHFFFAOYSA-N
MW417.29 g/mol
LogP3.47
Rot. Bonds7

About [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane

[3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane (PubChem CID 163764565) has the molecular formula C17H24INO3 and a molecular weight of 417.29 g/mol. Its IUPAC name is [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane.

Molecular Properties

Compound Name[3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane
PubChem CID163764565
Molecular FormulaC17H24INO3
Molecular Weight417.29 g/mol
Exact Mass417.08
IUPAC Name[3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane
SMILESCOCCCC#Cc1ccc(OC2CC(OI(C)C)C2)cn1
InChIInChI=1S/C17H24INO3/c1-18(2)22-17-11-16(12-17)21-15-9-8-14(19-13-15)7-5-4-6-10-20-3/h8-9,13,16-17H,4,6,10-12H2,1-3H3
InChIKeyMBDDFIXHHQQGQK-UHFFFAOYSA-N
XLogP3.47
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane?
The IUPAC name of [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane (CID 163764565) is [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane.
What is the SMILES notation for [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane?
The canonical SMILES for [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane is COCCCC#Cc1ccc(OC2CC(OI(C)C)C2)cn1.
What is the InChIKey of [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane?
The InChIKey is MBDDFIXHHQQGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24INO3/c1-18(2)22-17-11-16(12-17)21-15-9-8-14(19-13-15)7-5-4-6-10-20-3/h8-9,13,16-17H,4,6,10-12H2,1-3H3.
What are the key properties of [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane?
[3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane has a molecular weight of 417.29 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(5-methoxypent-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-dimethyl-λ3-iodane is sourced from PubChem (CID 163764565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).