ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate

C15H15IO3 — CID 58164817

IUPACethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate
SMILESCCOC(=O)C(=O)C#CCCCc1ccccc1I
InChIInChI=1S/C15H15IO3/c1-2-19-15(18)14(17)11-5-3-4-8-12-9-6-7-10-13(12)16/h6-7,9-10H,2-4,8H2,1H3
InChIKeyYGOOORGJXDWXBI-UHFFFAOYSA-N
MW370.19 g/mol
LogP2.75
Rot. Bonds5

About ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate

ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate (PubChem CID 58164817) has the molecular formula C15H15IO3 and a molecular weight of 370.19 g/mol. Its IUPAC name is ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate.

Molecular Properties

Compound Nameethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate
PubChem CID58164817
Molecular FormulaC15H15IO3
Molecular Weight370.19 g/mol
Exact Mass370.01
IUPAC Nameethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate
SMILESCCOC(=O)C(=O)C#CCCCc1ccccc1I
InChIInChI=1S/C15H15IO3/c1-2-19-15(18)14(17)11-5-3-4-8-12-9-6-7-10-13(12)16/h6-7,9-10H,2-4,8H2,1H3
InChIKeyYGOOORGJXDWXBI-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate?
The IUPAC name of ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate (CID 58164817) is ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate.
What is the SMILES notation for ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate?
The canonical SMILES for ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate is CCOC(=O)C(=O)C#CCCCc1ccccc1I.
What is the InChIKey of ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate?
The InChIKey is YGOOORGJXDWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO3/c1-2-19-15(18)14(17)11-5-3-4-8-12-9-6-7-10-13(12)16/h6-7,9-10H,2-4,8H2,1H3.
What are the key properties of ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate?
ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate has a molecular weight of 370.19 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate is sourced from PubChem (CID 58164817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).