4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine

C12H22INO3 — CID 15546325

IUPAC4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine
SMILESCOCOC1CN(C)CCC1COC/C=C/I
InChIInChI=1S/C12H22INO3/c1-14-6-4-11(9-16-7-3-5-13)12(8-14)17-10-15-2/h3,5,11-12H,4,6-10H2,1-2H3/b5-3+
InChIKeyKCCVQFIBUKHYPY-HWKANZROSA-N
MW355.22 g/mol
LogP1.89
Rot. Bonds7

About 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine

4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine (PubChem CID 15546325) has the molecular formula C12H22INO3 and a molecular weight of 355.22 g/mol. Its IUPAC name is 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine.

Molecular Properties

Compound Name4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine
PubChem CID15546325
Molecular FormulaC12H22INO3
Molecular Weight355.22 g/mol
Exact Mass355.06
IUPAC Name4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine
SMILESCOCOC1CN(C)CCC1COC/C=C/I
InChIInChI=1S/C12H22INO3/c1-14-6-4-11(9-16-7-3-5-13)12(8-14)17-10-15-2/h3,5,11-12H,4,6-10H2,1-2H3/b5-3+
InChIKeyKCCVQFIBUKHYPY-HWKANZROSA-N
XLogP1.89
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine?
The IUPAC name of 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine (CID 15546325) is 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine.
What is the SMILES notation for 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine?
The canonical SMILES for 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine is COCOC1CN(C)CCC1COC/C=C/I.
What is the InChIKey of 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine?
The InChIKey is KCCVQFIBUKHYPY-HWKANZROSA-N. The full InChI is InChI=1S/C12H22INO3/c1-14-6-4-11(9-16-7-3-5-13)12(8-14)17-10-15-2/h3,5,11-12H,4,6-10H2,1-2H3/b5-3+.
What are the key properties of 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine?
4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine has a molecular weight of 355.22 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine is sourced from PubChem (CID 15546325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).