1-ethoxy-2-iodoethane;1-iodobutane;iodomethane

C9H21I3O — CID 159405735

IUPAC1-ethoxy-2-iodoethane;1-iodobutane;iodomethane
SMILESCCCCI.CCOCCI.CI
InChIInChI=1S/C4H9IO.C4H9I.CH3I/c1-2-6-4-3-5;1-2-3-4-5;1-2/h2-4H2,1H3;2-4H2,1H3;1H3
InChIKeyLNXSMDIZQWNYAY-UHFFFAOYSA-N
MW525.98 g/mol
LogP4.73
Rot. Bonds5

About 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane

1-ethoxy-2-iodoethane;1-iodobutane;iodomethane (PubChem CID 159405735) has the molecular formula C9H21I3O and a molecular weight of 525.98 g/mol. Its IUPAC name is 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane.

Molecular Properties

Compound Name1-ethoxy-2-iodoethane;1-iodobutane;iodomethane
PubChem CID159405735
Molecular FormulaC9H21I3O
Molecular Weight525.98 g/mol
Exact Mass525.87
IUPAC Name1-ethoxy-2-iodoethane;1-iodobutane;iodomethane
SMILESCCCCI.CCOCCI.CI
InChIInChI=1S/C4H9IO.C4H9I.CH3I/c1-2-6-4-3-5;1-2-3-4-5;1-2/h2-4H2,1H3;2-4H2,1H3;1H3
InChIKeyLNXSMDIZQWNYAY-UHFFFAOYSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.98
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane?
The IUPAC name of 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane (CID 159405735) is 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane.
What is the SMILES notation for 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane?
The canonical SMILES for 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane is CCCCI.CCOCCI.CI.
What is the InChIKey of 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane?
The InChIKey is LNXSMDIZQWNYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9IO.C4H9I.CH3I/c1-2-6-4-3-5;1-2-3-4-5;1-2/h2-4H2,1H3;2-4H2,1H3;1H3.
What are the key properties of 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane?
1-ethoxy-2-iodoethane;1-iodobutane;iodomethane has a molecular weight of 525.98 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-iodoethane;1-iodobutane;iodomethane is sourced from PubChem (CID 159405735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).