2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid

C11H15IO4 — CID 155414800

IUPAC2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid
SMILESO=C(O)CC12CCCC(I)C(CC1)OC2=O
InChIInChI=1S/C11H15IO4/c12-7-2-1-4-11(6-9(13)14)5-3-8(7)16-10(11)15/h7-8H,1-6H2,(H,13,14)
InChIKeyLTQBJBJSPAJCLI-UHFFFAOYSA-N
MW338.14 g/mol
LogP2.14
Rot. Bonds2

About 2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid

2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid (PubChem CID 155414800) has the molecular formula C11H15IO4 and a molecular weight of 338.14 g/mol. Its IUPAC name is 2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid
PubChem CID155414800
Molecular FormulaC11H15IO4
Molecular Weight338.14 g/mol
Exact Mass338.00
IUPAC Name2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid
SMILESO=C(O)CC12CCCC(I)C(CC1)OC2=O
InChIInChI=1S/C11H15IO4/c12-7-2-1-4-11(6-9(13)14)5-3-8(7)16-10(11)15/h7-8H,1-6H2,(H,13,14)
InChIKeyLTQBJBJSPAJCLI-UHFFFAOYSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid?
The IUPAC name of 2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid (CID 155414800) is 2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid.
What is the SMILES notation for 2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid?
The canonical SMILES for 2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid is O=C(O)CC12CCCC(I)C(CC1)OC2=O.
What is the InChIKey of 2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid?
The InChIKey is LTQBJBJSPAJCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IO4/c12-7-2-1-4-11(6-9(13)14)5-3-8(7)16-10(11)15/h7-8H,1-6H2,(H,13,14).
What are the key properties of 2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid?
2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid has a molecular weight of 338.14 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid is sourced from PubChem (CID 155414800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).