methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate

C13H19IO3 — CID 44562696

IUPACmethyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
SMILESCCCCCC1C(=O)C(I)=CC1CC(=O)OC
InChIInChI=1S/C13H19IO3/c1-3-4-5-6-10-9(8-12(15)17-2)7-11(14)13(10)16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyWZDCVTXXWFPFNM-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.26
Rot. Bonds6

About methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate

methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate (PubChem CID 44562696) has the molecular formula C13H19IO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
PubChem CID44562696
Molecular FormulaC13H19IO3
Molecular Weight350.20 g/mol
Exact Mass350.04
IUPAC Namemethyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
SMILESCCCCCC1C(=O)C(I)=CC1CC(=O)OC
InChIInChI=1S/C13H19IO3/c1-3-4-5-6-10-9(8-12(15)17-2)7-11(14)13(10)16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyWZDCVTXXWFPFNM-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate?
The IUPAC name of methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate (CID 44562696) is methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate?
The canonical SMILES for methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate is CCCCCC1C(=O)C(I)=CC1CC(=O)OC.
What is the InChIKey of methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate?
The InChIKey is WZDCVTXXWFPFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IO3/c1-3-4-5-6-10-9(8-12(15)17-2)7-11(14)13(10)16/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate?
methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate has a molecular weight of 350.20 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-iodo-4-oxo-5-pentylcyclopent-2-en-1-yl)acetate is sourced from PubChem (CID 44562696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).