3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

C11H13IO4 — CID 167151266

IUPAC3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESCC1C2C=CC(C(I)C2C(=O)O)C1C(=O)O
InChIInChI=1S/C11H13IO4/c1-4-5-2-3-6(7(4)10(13)14)9(12)8(5)11(15)16/h2-9H,1H3,(H,13,14)(H,15,16)
InChIKeyUCVBIDUWABREPS-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.64
Rot. Bonds2

About 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (PubChem CID 167151266) has the molecular formula C11H13IO4 and a molecular weight of 336.13 g/mol. Its IUPAC name is 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
PubChem CID167151266
Molecular FormulaC11H13IO4
Molecular Weight336.13 g/mol
Exact Mass335.99
IUPAC Name3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESCC1C2C=CC(C(I)C2C(=O)O)C1C(=O)O
InChIInChI=1S/C11H13IO4/c1-4-5-2-3-6(7(4)10(13)14)9(12)8(5)11(15)16/h2-9H,1H3,(H,13,14)(H,15,16)
InChIKeyUCVBIDUWABREPS-UHFFFAOYSA-N
XLogP1.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The IUPAC name of 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (CID 167151266) is 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.
What is the SMILES notation for 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The canonical SMILES for 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is CC1C2C=CC(C(I)C2C(=O)O)C1C(=O)O.
What is the InChIKey of 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The InChIKey is UCVBIDUWABREPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO4/c1-4-5-2-3-6(7(4)10(13)14)9(12)8(5)11(15)16/h2-9H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid has a molecular weight of 336.13 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is sourced from PubChem (CID 167151266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).