[3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate

C15H26INO4 — CID 10597722

IUPAC[3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCOCOC(CC/C=C/I)C1CN(C)CCC1OC(C)=O
InChIInChI=1S/C15H26INO4/c1-12(18)21-15-7-9-17(2)10-13(15)14(20-11-19-3)6-4-5-8-16/h5,8,13-15H,4,6-7,9-11H2,1-3H3/b8-5+
InChIKeyCXXVGUHRYNABHE-VMPITWQZSA-N
MW411.28 g/mol
LogP2.59
Rot. Bonds8

About [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate

[3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 10597722) has the molecular formula C15H26INO4 and a molecular weight of 411.28 g/mol. Its IUPAC name is [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID10597722
Molecular FormulaC15H26INO4
Molecular Weight411.28 g/mol
Exact Mass411.09
IUPAC Name[3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCOCOC(CC/C=C/I)C1CN(C)CCC1OC(C)=O
InChIInChI=1S/C15H26INO4/c1-12(18)21-15-7-9-17(2)10-13(15)14(20-11-19-3)6-4-5-8-16/h5,8,13-15H,4,6-7,9-11H2,1-3H3/b8-5+
InChIKeyCXXVGUHRYNABHE-VMPITWQZSA-N
XLogP2.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate (CID 10597722) is [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate is COCOC(CC/C=C/I)C1CN(C)CCC1OC(C)=O.
What is the InChIKey of [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is CXXVGUHRYNABHE-VMPITWQZSA-N. The full InChI is InChI=1S/C15H26INO4/c1-12(18)21-15-7-9-17(2)10-13(15)14(20-11-19-3)6-4-5-8-16/h5,8,13-15H,4,6-7,9-11H2,1-3H3/b8-5+.
What are the key properties of [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 411.28 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 10597722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).