3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid

C12H15IO4 — CID 159487796

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid
SMILESO=C(O)CC(OC(=O)CI)C1CC2C=CC1C2
InChIInChI=1S/C12H15IO4/c13-6-12(16)17-10(5-11(14)15)9-4-7-1-2-8(9)3-7/h1-2,7-10H,3-6H2,(H,14,15)
InChIKeyLWULJGCXPCJDDN-UHFFFAOYSA-N
MW350.15 g/mol
LogP2.02
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid

3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid (PubChem CID 159487796) has the molecular formula C12H15IO4 and a molecular weight of 350.15 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid
PubChem CID159487796
Molecular FormulaC12H15IO4
Molecular Weight350.15 g/mol
Exact Mass350.00
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid
SMILESO=C(O)CC(OC(=O)CI)C1CC2C=CC1C2
InChIInChI=1S/C12H15IO4/c13-6-12(16)17-10(5-11(14)15)9-4-7-1-2-8(9)3-7/h1-2,7-10H,3-6H2,(H,14,15)
InChIKeyLWULJGCXPCJDDN-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 52.02
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid (CID 159487796) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid is O=C(O)CC(OC(=O)CI)C1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid?
The InChIKey is LWULJGCXPCJDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO4/c13-6-12(16)17-10(5-11(14)15)9-4-7-1-2-8(9)3-7/h1-2,7-10H,3-6H2,(H,14,15).
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid?
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid has a molecular weight of 350.15 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid is sourced from PubChem (CID 159487796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).