methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate

C10H13IO3 — CID 10638481

IUPACmethyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(C(C)=O)CCC=C1CI
InChIInChI=1S/C10H13IO3/c1-7(12)10(9(13)14-2)5-3-4-8(10)6-11/h4H,3,5-6H2,1-2H3
InChIKeySPLIACWYEYLKJV-UHFFFAOYSA-N
MW308.12 g/mol
LogP1.89
Rot. Bonds3

About methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate

methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate (PubChem CID 10638481) has the molecular formula C10H13IO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate
PubChem CID10638481
Molecular FormulaC10H13IO3
Molecular Weight308.12 g/mol
Exact Mass307.99
IUPAC Namemethyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(C(C)=O)CCC=C1CI
InChIInChI=1S/C10H13IO3/c1-7(12)10(9(13)14-2)5-3-4-8(10)6-11/h4H,3,5-6H2,1-2H3
InChIKeySPLIACWYEYLKJV-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate (CID 10638481) is methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate is COC(=O)C1(C(C)=O)CCC=C1CI.
What is the InChIKey of methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate?
The InChIKey is SPLIACWYEYLKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO3/c1-7(12)10(9(13)14-2)5-3-4-8(10)6-11/h4H,3,5-6H2,1-2H3.
What are the key properties of methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate?
methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate has a molecular weight of 308.12 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 10638481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).