ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate

C11H15IO3 — CID 16749184

IUPACethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC(I)=C1C
InChIInChI=1S/C11H15IO3/c1-4-15-10(14)11(8(3)13)6-5-9(12)7(11)2/h4-6H2,1-3H3
InChIKeyXZNYMDRYFNTCNC-UHFFFAOYSA-N
MW322.14 g/mol
LogP2.63
Rot. Bonds3

About ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate

ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate (PubChem CID 16749184) has the molecular formula C11H15IO3 and a molecular weight of 322.14 g/mol. Its IUPAC name is ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate
PubChem CID16749184
Molecular FormulaC11H15IO3
Molecular Weight322.14 g/mol
Exact Mass322.01
IUPAC Nameethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC(I)=C1C
InChIInChI=1S/C11H15IO3/c1-4-15-10(14)11(8(3)13)6-5-9(12)7(11)2/h4-6H2,1-3H3
InChIKeyXZNYMDRYFNTCNC-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate (CID 16749184) is ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate is CCOC(=O)C1(C(C)=O)CCC(I)=C1C.
What is the InChIKey of ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate?
The InChIKey is XZNYMDRYFNTCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IO3/c1-4-15-10(14)11(8(3)13)6-5-9(12)7(11)2/h4-6H2,1-3H3.
What are the key properties of ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate?
ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate has a molecular weight of 322.14 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 16749184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).