2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid

C11H17IO4 — CID 129090030

IUPAC2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(I)(CC1)CO2
InChIInChI=1S/C11H17IO4/c12-10-1-3-11(4-2-10,16-8-10)5-6-15-7-9(13)14/h1-8H2,(H,13,14)
InChIKeySASKKVHMIKESNK-UHFFFAOYSA-N
MW340.16 g/mol
LogP1.99
Rot. Bonds5

About 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid

2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid (PubChem CID 129090030) has the molecular formula C11H17IO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid
PubChem CID129090030
Molecular FormulaC11H17IO4
Molecular Weight340.16 g/mol
Exact Mass340.02
IUPAC Name2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(I)(CC1)CO2
InChIInChI=1S/C11H17IO4/c12-10-1-3-11(4-2-10,16-8-10)5-6-15-7-9(13)14/h1-8H2,(H,13,14)
InChIKeySASKKVHMIKESNK-UHFFFAOYSA-N
XLogP1.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid (CID 129090030) is 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid is O=C(O)COCCC12CCC(I)(CC1)CO2.
What is the InChIKey of 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid?
The InChIKey is SASKKVHMIKESNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IO4/c12-10-1-3-11(4-2-10,16-8-10)5-6-15-7-9(13)14/h1-8H2,(H,13,14).
What are the key properties of 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid?
2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid has a molecular weight of 340.16 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid is sourced from PubChem (CID 129090030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).