4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid

C18H26INO6 — CID 2934842

IUPAC4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCC1CN(CCCCOc2ccc(I)cc2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C16H24INO2.C2H2O4/c1-13-11-18(12-14(2)20-13)9-3-4-10-19-16-7-5-15(17)6-8-16;3-1(4)2(5)6/h5-8,13-14H,3-4,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPDSJCXGDXLEFRI-UHFFFAOYSA-N
MW479.31 g/mol
LogP2.71
Rot. Bonds6

About 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid

4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid (PubChem CID 2934842) has the molecular formula C18H26INO6 and a molecular weight of 479.31 g/mol. Its IUPAC name is 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid.

Molecular Properties

Compound Name4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
PubChem CID2934842
Molecular FormulaC18H26INO6
Molecular Weight479.31 g/mol
Exact Mass479.08
IUPAC Name4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCC1CN(CCCCOc2ccc(I)cc2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C16H24INO2.C2H2O4/c1-13-11-18(12-14(2)20-13)9-3-4-10-19-16-7-5-15(17)6-8-16;3-1(4)2(5)6/h5-8,13-14H,3-4,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPDSJCXGDXLEFRI-UHFFFAOYSA-N
XLogP2.71
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid?
The IUPAC name of 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid (CID 2934842) is 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid.
What is the SMILES notation for 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid?
The canonical SMILES for 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid is CC1CN(CCCCOc2ccc(I)cc2)CC(C)O1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid?
The InChIKey is PDSJCXGDXLEFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO2.C2H2O4/c1-13-11-18(12-14(2)20-13)9-3-4-10-19-16-7-5-15(17)6-8-16;3-1(4)2(5)6/h5-8,13-14H,3-4,9-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid?
4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid has a molecular weight of 479.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid is sourced from PubChem (CID 2934842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).